data_CrPIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   147.65
_cell_angle_beta   147.65
_cell_angle_gamma   46.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPIr
_chemical_formula_sum   'Cr1 P1 Ir1'
_cell_volume   37.54
_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  1  0.0  0.0  0.21  1.0
  P  P2  1  0.0  0.0  0.1  1.0
  Ir  Ir1  1  0.0  0.0  0.04  1.0

data_CrPIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   113.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrPIr
_chemical_formula_sum   'Cr2 P2 Ir2'
_cell_volume   75.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.21  0.0  0.21  1.0
  P  P1  2  0.1  0.0  0.1  1.0
  Ir  Ir2  2  0.04  0.0  0.04  1.0

Cr P Ir