# generated using pymatgen
data_CaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29826192
_cell_length_b   5.64499097
_cell_length_c   7.64628557
_cell_angle_alpha   89.99907159
_cell_angle_beta   90.00427439
_cell_angle_gamma   89.99947027
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIrO3
_chemical_formula_sum   'Ca4 Ir4 O12'
_cell_volume   228.69000735
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  '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
  Ca  Ca0  1  0.51941857  0.06495898  0.24999629  1.0
  Ca  Ca1  1  0.48058143  0.93504002  0.75000371  1.0
  Ca  Ca2  1  0.98057372  0.56494477  0.25001894  1.0
  Ca  Ca3  1  0.01942528  0.43505523  0.74998106  1.0
  Ir  Ir4  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ir  Ir5  1  -0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir6  1  0.50000000  0.50000000  0.50000100  1.0
  Ir  Ir7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.31004912  0.19542335  0.94727464  1.0
  O  O9  1  0.60719187  0.54193754  0.74999445  1.0
  O  O10  1  0.39280813  0.45806146  0.25000555  1.0
  O  O11  1  0.80996441  0.30452477  0.44720147  1.0
  O  O12  1  0.81000604  0.30457073  0.05279800  1.0
  O  O13  1  0.68994988  0.80457665  0.05272636  1.0
  O  O14  1  0.19003659  0.69547623  0.55279853  1.0
  O  O15  1  0.10720251  0.95802980  0.25003263  1.0
  O  O16  1  0.69004808  0.80450526  0.44716573  1.0
  O  O17  1  0.18999396  0.69542927  0.94720200  1.0
  O  O18  1  0.30995092  0.19549574  0.55283427  1.0
  O  O19  1  0.89279749  0.04197020  0.74996737  1.0