data_CrNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   2.59
_cell_angle_alpha   98.22
_cell_angle_beta   98.22
_cell_angle_gamma   114.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiMo2
_chemical_formula_sum   'Cr1 Ni1 Mo2'
_cell_volume   54.85
_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  0.0  1.0
  Ni  Ni3  1  0.66  0.0  0.0  1.0
  Mo  Mo1  1  0.99  0.06  0.25  1.0
  Mo  Mo2  1  0.99  0.94  0.25  1.0

data_CrNiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   114.45
_cell_angle_beta   98.22
_cell_angle_gamma   98.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiMo2
_chemical_formula_sum   'Cr1 Ni1 Mo2'
_cell_volume   54.85
_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  0.0  1.0
  Ni  Ni1  1  0.0  0.66  0.0  1.0
  Mo  Mo2  1  0.25  0.99  0.94  1.0
  Mo  Mo3  1  0.25  0.99  0.06  1.0

Cr Ni Mo Mo
Cr Ni Mo Mo 0 2 - o o 0 3 - - o 0 1 - o o 1 3 o - o 1 2 o o o 2 3 o - o 