data_[Cu2P4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [2.7383]
_cell_length_b [4.7508]
_cell_length_c [9.3882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CuP2Ir]
_chemical_formula_sum '[Cu2 P4 Ir2]'
_cell_volume [122.1351]
_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
[
  Cu  Cu0  2  0.0000  0.0000  0.5035  1
  P  P1  2  0.0000  0.0000  0.9542  1
  P  P2  2  0.0000  0.5000  0.2960  1
  Ir  Ir3  2  0.0000  0.5000  0.7463  1
]