phD-AI/Ca(GaO2)2.cif at main · KirkaSSS/phD-AI · GitHub

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# generated using pymatgen
data_Ca(GaO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03082900
_cell_length_b   9.23936000
_cell_length_c   10.69768800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(GaO2)2
_chemical_formula_sum   'Ca4 Ga8 O16'
_cell_volume   299.56650370
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_type_symbol
 _atom_type_oxidation_number
  Ca2+  2.0
  Ga3+  3.0
  O2-  -2.0
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
  Ca2+  Ca0  1  0.75000000  0.75723100  0.34581600  1
  Ca2+  Ca1  1  0.25000000  0.24276900  0.65418400  1
  Ca2+  Ca2  1  0.75000000  0.25723100  0.15418400  1
  Ca2+  Ca3  1  0.25000000  0.74276900  0.84581600  1
  Ga3+  Ga4  1  0.25000000  0.06474000  0.88850900  1
  Ga3+  Ga5  1  0.75000000  0.93526000  0.11149100  1
  Ga3+  Ga6  1  0.25000000  0.56474000  0.61149100  1
  Ga3+  Ga7  1  0.75000000  0.43526000  0.38850900  1
  Ga3+  Ga8  1  0.75000000  0.41810000  0.89562700  1
  Ga3+  Ga9  1  0.25000000  0.58190000  0.10437300  1
  Ga3+  Ga10  1  0.75000000  0.91810000  0.60437300  1
  Ga3+  Ga11  1  0.25000000  0.08190000  0.39562700  1
  O2-  O12  1  0.25000000  0.08226400  0.07207000  1
  O2-  O13  1  0.75000000  0.91773600  0.92793000  1
  O2-  O14  1  0.25000000  0.58226400  0.42793000  1
  O2-  O15  1  0.75000000  0.41773600  0.57207000  1
  O2-  O16  1  0.25000000  0.97249400  0.71644100  1
  O2-  O17  1  0.75000000  0.02750600  0.28355900  1
  O2-  O18  1  0.25000000  0.47249400  0.78355900  1
  O2-  O19  1  0.75000000  0.52750600  0.21644100  1
  O2-  O20  1  0.25000000  0.38223200  0.02276900  1
  O2-  O21  1  0.75000000  0.61776800  0.97723100  1
  O2-  O22  1  0.25000000  0.88223200  0.47723100  1
  O2-  O23  1  0.75000000  0.11776800  0.52276900  1
  O2-  O24  1  0.75000000  0.20409700  0.83812500  1
  O2-  O25  1  0.25000000  0.79590300  0.16187500  1
  O2-  O26  1  0.75000000  0.70409700  0.66187500  1
  O2-  O27  1  0.25000000  0.29590300  0.33812500  1