data_Cr2IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   2.65
_cell_angle_alpha   100.49
_cell_angle_beta   100.49
_cell_angle_gamma   116.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2IrW
_chemical_formula_sum   'Cr2 Ir1 W1'
_cell_volume   55.17
_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  0.85  0.11  0.25  1.0
  Cr  Cr1  1  0.85  0.89  0.25  1.0
  Ir  Ir2  1  0.62  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Cr2IrW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   116.28
_cell_angle_beta   100.49
_cell_angle_gamma   100.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2IrW
_chemical_formula_sum   'Cr2 Ir1 W1'
_cell_volume   55.17
_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  0.25  0.85  0.89  1.0
  Cr  Cr1  1  0.25  0.85  0.11  1.0
  Ir  Ir2  1  -0.0  0.62  0.0  1.0
  W  W3  1  0.0  0.0  0.0  1.0

Cr Cr Ir W
Cr Cr Ir W 0 2 o o o 0 1 o - o 0 3 + o o 1 3 + + o 