data_NiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   159.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2
_chemical_formula_sum   'Ni2 Mo4'
_cell_volume   85.94
_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  Ni4  1  0.31  0.61  0.4  1.0
  Ni  Ni5  1  0.31  0.39  0.13  1.0
  Mo  Mo0  1  0.31  0.06  0.4  1.0
  Mo  Mo1  1  0.31  0.22  0.13  1.0
  Mo  Mo2  1  0.31  0.78  0.4  1.0
  Mo  Mo3  1  0.31  0.94  0.13  1.0

data_NiMo2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.63
_cell_length_b   4.54
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   100.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiMo2
_chemical_formula_sum   'Ni2 Mo4'
_cell_volume   85.94
_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  0.39  0.63  0.89  1.0
  Mo  Mo1  2  0.06  0.37  0.56  1.0
  Mo  Mo2  2  0.22  0.63  0.72  1.0

Ni Ni Mo Mo Mo Mo