data_Cr2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   141.54
_cell_angle_beta   128.9
_cell_angle_gamma   65.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiMo
_chemical_formula_sum   'Cr2 Ni1 Mo1'
_cell_volume   50.53
_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  0.04  0.92  1.0
  Cr  Cr1  1  0.56  0.0  0.05  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.97  1.0

data_Cr2NiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.08
_cell_length_c   4.73
_cell_angle_alpha   115.55
_cell_angle_beta   109.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiMo
_chemical_formula_sum   'Cr2 Ni1 Mo1'
_cell_volume   50.53
_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  0.08  0.12  0.12  1.0
  Cr  Cr1  1  0.5  0.95  0.5  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.03  0.03  0.03  1.0

Cr Cr Ni Mo