# generated using pymatgen
data_CaIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18200162
_cell_length_b   5.15085281
_cell_length_c   7.32723054
_cell_angle_alpha   89.99995359
_cell_angle_beta   89.99999425
_cell_angle_gamma   107.99529832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIrO3
_chemical_formula_sum   'Ca2 Ir2 O6'
_cell_volume   114.21872187
_cell_formula_units_Z   2
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  0.24819225  0.49645353  0.00957410  1.0
  Ca  Ca1  1  0.75180873  0.50355008  0.50957120  1.0
  Ir  Ir2  1  -0.00000409  0.00001136  0.75951324  1.0
  Ir  Ir3  1  0.00000546  0.99998522  0.25949775  1.0
  O  O4  1  0.37461883  0.74928897  0.70818939  1.0
  O  O5  1  0.62538342  0.25071729  0.20817591  1.0
  O  O6  1  0.37460199  0.74925801  0.31087562  1.0
  O  O7  1  0.62539363  0.25073314  0.81088270  1.0
  O  O8  1  0.92017754  0.84037360  0.00956041  1.0
  O  O9  1  0.07982026  0.15962581  0.50956169  1.0