data_[Cr2P1Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.6931]
_cell_length_b [3.7844]
_cell_length_c [4.8982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Cr2PIr]
_chemical_formula_sum '[Cr2 P1 Ir1]'
_cell_volume [49.4767]
_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
[
  Cr  Cr0  2  0.0767  0.0000  0.2784  1
  P  P1  1  0.5000  0.5000  0.5000  1
  Ir  Ir2  1  0.5000  0.5000  0.0000  1
]