# generated using pymatgen
data_Ca2Cu3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13515175
_cell_length_b   5.13515144
_cell_length_c   5.31695272
_cell_angle_alpha   61.12478271
_cell_angle_beta   61.12479113
_cell_angle_gamma   60.00000486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Cu3Ir
_chemical_formula_sum   'Ca2 Cu3 Ir1'
_cell_volume   100.79345529
_cell_formula_units_Z   1
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  0.25176650  0.25176650  0.24470149  1.0
  Ca  Ca1  1  0.99823350  0.99823350  0.00529851  1.0
  Cu  Cu2  1  0.62500000  0.62500000  0.62500000  1.0
  Cu  Cu3  1  0.12500000  0.62500000  0.62500000  1.0
  Cu  Cu4  1  0.62500000  0.12500000  0.62500000  1.0
  Ir  Ir5  1  0.62500000  0.62500000  0.12500000  1.0