add structure.id

examples/example_1.cif

@@ -0,0 +1,110 @@
+#\#CIF_2.0
+##
+# Data blocks 'block_one' and 'block_two' present two structures.
+# The 'conditions' data block contains experimental conditions.
+#
+# In the below example, it is not strictly necessary to explicitly give values
+# to _structure.id or _space_group.id, as there is only one present per block.
+#
+# A representation of the resultant merged data is given in
+# example_1_merged.cif.
+##
+
+
+data_conditions
+_diffrn.id DIFCON_1
+_diffrn.ambient_temperature   900
+
+
+
+data_block_one
+_structure.id A   # Must be unique.
+_structure.diffrn_id  DIFCON_1
+
+_cell.length_a                5.4469
+_cell.length_b                5.4469
+_cell.length_c                5.4469
+_cell.angle_alpha             90
+_cell.angle_beta              90
+_cell.angle_gamma             90
+_cell.volume                  161.61
+_cell.formula_units_Z         4
+
+_space_group.id 1 # Must be unique.
+                  # Can be the same if representing the:
+                  #    same space group name and number
+                  #    same setting
+                  #    same symops with the same id values
+_space_group.crystal_system   cubic
+_space_group.name_H-M_alt     Fm-3m
+
+loop_
+  _space_group_symop_id
+  _space_group_symop_operation_xyz
+    1 'x, y, z'
+    2 '-x, -y, z'
+  #...
+  191 'x, y+1/2, -z+1/2'
+  192 '-x, -y+1/2, -z+1/2'
+
+loop_
+  _atom_site.label
+  _atom_site.type_symbol
+  _atom_site.fract_xyz
+  _atom_site.B_iso_or_equiv
+Mn1 Mn+2 [0   0   0]   0.2
+Se1 Se   [0.5 0.5 0.5] 0.4
+
+loop_
+  _atom_site_aniso.label
+  _atom_site_aniso.b_11
+  _atom_site_aniso.b_12
+  _atom_site_aniso.b_13
+  _atom_site_aniso.b_22
+  _atom_site_aniso.b_23
+  _atom_site_aniso.b_33
+Mn1 0.2 0.05 0.08 0.2 0.03 0.2
+
+
+
+data_block_two
+_structure.id B   # Must be unique.
+_structure.diffrn_id  DIFCON_1
+
+_cell.length_a                3.0205
+_cell.length_b                3.0205
+_cell.length_c                3.0205
+_cell.angle_alpha             90
+_cell.angle_beta              90
+_cell.angle_gamma             90
+_cell.volume                  27.558
+_cell.formula_units_Z         2
+
+_space_group.id 2 # Must be unique.
+                  # Can be the same if representing the:
+                  #    same space group name and number
+                  #    same setting
+                  #    same symops with the same id values
+_space_group.crystal_system cubic
+_space_group.name_H-M_alt     Im-3m
+loop_
+  _space_group.symop_id
+  _space_group.symop_operation_xyz
+    1 'x, y, z'
+    2 '-x, -y, z'
+   #...
+   95 'x+1/2, y+1/2, -z+1/2'
+   96 '-x+1/2, -y+1/2, -z+1/2'
+
+loop_
+  _atom_site.label
+  _atom_site.type_symbol
+  _atom_site.fract_xyz
+  _atom_site.B_iso_or_equiv
+V1 V [0 0 0] 0.5
+
+###################################
+#
+#  End of the CIF file
+#
+###################################

examples/example_1_merged.cif

@@ -0,0 +1,76 @@
+#\#CIF_2.0
+##
+# A representation of a merged data block for the data given in example_1.cif.
+#
+# It should not actually be used this way to construct a CIF file, but this
+# maps out how the relational tables would be populated.
+##
+
+data_merged
+loop_
+  _diffrn.id
+  _diffrn.ambient_temperature
+DIFCON_1  900
+
+loop_
+  _structure.id
+  _structure.space_group_id
+  _structure.diffrn_id
+A 1 DIFCON_1
+B 2 DIFCON_1
+
+loop_
+  _cell.structure_id
+  _cell.length_a
+  _cell.length_b
+  _cell.length_c
+  _cell.angle_alpha
+  _cell.angle_beta
+  _cell.angle_gamma
+  _cell.volume
+  _cell.formula_units_Z
+A  5.4469 5.4469 5.4469 90 90 90 161.61 4
+B  3.0205 3.0205 3.0205 90 90 90 27.558 2
+
+loop_
+  _space_group.id
+  _space_group.crystal_system
+  _space_group.name_H-M_alt
+1 cubic Fm-3m
+2 cubic Im-3m
+
+loop_
+  _space_group_symop.space_group_id
+  _space_group_symop.id
+  _space_group_symop.operation_xyz
+1   1 'x, y, z'
+1   2 '-x, -y, z'
+#...
+1 191 'x, y+1/2, -z+1/2'
+1 192 '-x, -y+1/2, -z+1/2'
+2   1 'x, y, z'
+2   2 '-x, -y, z'
+#...
+2  95 'x+1/2, y+1/2, -z+1/2'
+2  96 '-x+1/2, -y+1/2, -z+1/2'
+
+loop_
+  _atom_site.structure_id
+  _atom_site.label
+  _atom_site.type_symbol
+  _atom_site.fract_xyz
+  _atom_site.B_iso_or_equiv
+A Mn1 Mn+2 [0   0   0]   0.2
+A Se1 Se   [0.5 0.5 0.5] 0.4
+B V1  V    [0   0   0]   0.5
+
+loop_
+  _atom_site_aniso.structure_id
+  _atom_site_aniso.label
+  _atom_site_aniso.b_11
+  _atom_site_aniso.b_12
+  _atom_site_aniso.b_13
+  _atom_site_aniso.b_22
+  _atom_site_aniso.b_23
+  _atom_site_aniso.b_33
+A Mn1 0.2 0.05 0.08 0.2 0.03 0.2

examples/example_2.cif

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+#\#CIF_2.0
+##
+# A pathalogical example of how structure information is disparate data blocks
+# can be gathered to form a single structure representation.
+#
+# The first set of data blocks provides the data, and the final data block gives
+# a representation of how the resultant relational tables could be constructed.
+#
+# It should npt actually be used this way to construct a CIF file, but this
+# maps out how the relational tables would be populated.
+##
+
+# source data
+data_block_1
+  _structure.id A
+  _cell.length_a 12.3456
+data_block_2
+  _structure.id A
+  _cell.length_b 12.3456
+data_block_3
+  _structure.id A
+  _cell.length_c 12.3456
+data_block_4
+  _structure.id A
+  _cell.angle_alpha 90
+data_block_5
+  _structure.id A
+  _cell.angle_beta 90
+data_block_6
+  _structure.id A
+  _cell.angle_gamma 90
+
+
+# relational table
+data_merged
+loop_
+  _cell.structure_id
+  _cell.length_a
+  _cell.length_b
+  _cell.length_c
+  _cell.angle_alpha
+  _cell.angle_beta
+  _cell.angle_gamma
+A 12.3456 12.3456 12.3456 90 90 90