Replace UiO66 with NaCl for tests

ElliottKasoar · Feb 16, 2024 · b8f1a35 · b8f1a35
1 parent 533fe75
commit b8f1a35
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diff --git a/tests/data/NaCl.cif b/tests/data/NaCl.cif
@@ -0,0 +1,33 @@
+data_image0
+_chemical_formula_structural       NaClNaClNaClNaCl
+_chemical_formula_sum              "Na4 Cl4"
+_cell_length_a       5.64
+_cell_length_b       5.64
+_cell_length_c       5.64
+_cell_angle_alpha    90.0
+_cell_angle_beta     90.0
+_cell_angle_gamma    90.0
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  Na  Na1       1.0  0.0  0.0  0.0  1.0000
+  Cl  Cl1       1.0  0.5  0.0  0.0  1.0000
+  Na  Na2       1.0  0.0  0.5  0.5  1.0000
+  Cl  Cl2       1.0  0.5  0.5  0.5  1.0000
+  Na  Na3       1.0  0.5  0.0  0.5  1.0000
+  Cl  Cl3       1.0  0.0  0.0  0.5  1.0000
+  Na  Na4       1.0  0.5  0.5  0.0  1.0000
+  Cl  Cl4       1.0  0.0  0.5  0.0  1.0000