# generated using pymatgen
data_Ca3CuIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53867683
_cell_length_b   6.53867683
_cell_length_c   6.51087754
_cell_angle_alpha   89.97241394
_cell_angle_beta   89.97241394
_cell_angle_gamma   91.18980709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3CuIrO6
_chemical_formula_sum   'Ca6 Cu2 Ir2 O12'
_cell_volume   278.30789282
_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  0.59657900  0.40342100  0.25000000  1.0
  Ca  Ca1  1  0.40342100  0.59657900  0.75000000  1.0
  Ca  Ca2  1  0.74007200  0.88973700  0.38230800  1.0
  Ca  Ca3  1  0.11026300  0.25992800  0.11769200  1.0
  Ca  Ca4  1  0.25992800  0.11026300  0.61769200  1.0
  Ca  Ca5  1  0.88973700  0.74007200  0.88230800  1.0
  Cu  Cu6  1  0.80826100  0.19173900  0.75000000  1.0
  Cu  Cu7  1  0.19173900  0.80826100  0.25000000  1.0
  Ir  Ir8  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir9  1  0.00000000  0.50000000  0.50000000  1.0
  O  O10  1  0.90384100  0.20654700  0.45599800  1.0
  O  O11  1  0.79345300  0.09615900  0.04400200  1.0
  O  O12  1  0.09615900  0.79345300  0.54400200  1.0
  O  O13  1  0.20654700  0.90384100  0.95599800  1.0
  O  O14  1  0.03344100  0.40128800  0.79297100  1.0
  O  O15  1  0.59871200  0.96655900  0.70702900  1.0
  O  O16  1  0.96655900  0.59871200  0.20702900  1.0
  O  O17  1  0.40128800  0.03344100  0.29297100  1.0
  O  O18  1  0.70916100  0.57433000  0.56582300  1.0
  O  O19  1  0.42567000  0.29083900  0.93417700  1.0
  O  O20  1  0.29083900  0.42567000  0.43417700  1.0
  O  O21  1  0.57433000  0.70916100  0.06582300  1.0