data_NiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.45
_cell_length_c   2.65
_cell_angle_alpha   80.64
_cell_angle_beta   75.9
_cell_angle_gamma   23.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2
_chemical_formula_sum   'Ni1 Mo2'
_cell_volume   42.69
_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
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.67  0.06  0.2  1.0
  Mo  Mo1  1  0.67  0.06  0.25  1.0

data_NiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   2.65
_cell_length_c   6.45
_cell_angle_alpha   99.36
_cell_angle_beta   99.36
_cell_angle_gamma   101.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2
_chemical_formula_sum   'Ni1 Mo2'
_cell_volume   42.69
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.67  0.75  0.72  1.0
  Mo  Mo2  1  0.67  0.8  0.72  1.0

Ni Mo Mo