# generated using pymatgen
data_Sr3CaIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86458367
_cell_length_b   6.86458367
_cell_length_c   6.86458373
_cell_angle_alpha   91.47602588
_cell_angle_beta   91.47602588
_cell_angle_gamma   91.47601696
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3CaIrO6
_chemical_formula_sum   'Sr6 Ca2 Ir2 O12'
_cell_volume   323.14877086
_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
  Sr  Sr0  1  0.88626800  0.25000000  0.61373200  1.0
  Sr  Sr1  1  0.38626800  0.11373200  0.75000000  1.0
  Sr  Sr2  1  0.75000000  0.38626800  0.11373200  1.0
  Sr  Sr3  1  0.25000000  0.61373200  0.88626800  1.0
  Sr  Sr4  1  0.61373200  0.88626800  0.25000000  1.0
  Sr  Sr5  1  0.11373200  0.75000000  0.38626800  1.0
  Ca  Ca6  1  0.75000000  0.75000000  0.75000000  1.0
  Ca  Ca7  1  0.25000000  0.25000000  0.25000000  1.0
  Ir  Ir8  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir9  1  0.00000000  0.00000000  0.00000000  1.0
  O  O10  1  0.91853500  0.71425400  0.05044400  1.0
  O  O11  1  0.44955600  0.78574600  0.58146500  1.0
  O  O12  1  0.05044400  0.91853500  0.71425400  1.0
  O  O13  1  0.28574600  0.94955600  0.08146500  1.0
  O  O14  1  0.94955600  0.08146500  0.28574600  1.0
  O  O15  1  0.71425400  0.05044400  0.91853500  1.0
  O  O16  1  0.58146500  0.44955600  0.78574600  1.0
  O  O17  1  0.78574600  0.58146500  0.44955600  1.0
  O  O18  1  0.41853500  0.55044400  0.21425400  1.0
  O  O19  1  0.21425400  0.41853500  0.55044400  1.0
  O  O20  1  0.55044400  0.21425400  0.41853500  1.0
  O  O21  1  0.08146500  0.28574600  0.94955600  1.0