data_NiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   2.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2
_chemical_formula_sum   'Ni1 Mo2'
_cell_volume   43.24
_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  0.21  0.27  0.7  1.0
  Mo  Mo1  1  0.0  0.55  0.86  1.0

data_NiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2
_chemical_formula_sum   'Ni1 Mo2'
_cell_volume   43.24
_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  0.7  0.21  0.27  1.0
  Mo  Mo2  1  0.86  0.0  0.55  1.0

Ni Mo Mo
Ni Mo Mo 0 1 o o - 0 2 o - - 1 2 o o o 