data_NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   2.62
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo
_chemical_formula_sum   'Ni2 Mo2'
_cell_volume   53.27
_cell_formula_units_Z   2
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
  Ni  Ni2  1  0.74  0.02  0.03  1.0
  Ni  Ni3  1  0.74  0.98  0.77  1.0
  Mo  Mo0  1  0.74  0.02  0.65  1.0
  Mo  Mo1  1  0.74  0.98  0.16  1.0

data_NiMo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.62
_cell_length_b   2.62
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.74
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiMo
_chemical_formula_sum   'Ni2 Mo2'
_cell_volume   53.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ni  Ni0  2  0.5  0.02  0.63  1.0
  Mo  Mo1  2  0.5  0.02  0.25  1.0

Ni Ni Mo Mo