data_NiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.73
_cell_length_b   11.73
_cell_length_c   11.73
_cell_angle_alpha   166.7
_cell_angle_beta   166.7
_cell_angle_gamma   18.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2
_chemical_formula_sum   'Ni2 Mo4'
_cell_volume   85.36
_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  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.36  0.78  1.0
  Mo  Mo0  1  0.36  0.0  0.06  1.0
  Mo  Mo1  1  0.36  0.0  0.51  1.0
  Mo  Mo2  1  0.0  0.0  0.84  1.0
  Mo  Mo3  1  0.0  0.0  0.3  1.0

data_NiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   11.73
_cell_angle_alpha   96.65
_cell_angle_beta   96.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2
_chemical_formula_sum   'Ni2 Mo4'
_cell_volume   85.36
_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  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.43  0.78  0.43  1.0
  Mo  Mo2  1  0.06  0.7  0.7  1.0
  Mo  Mo3  1  0.3  0.3  0.3  1.0
  Mo  Mo4  1  0.51  0.16  0.16  1.0
  Mo  Mo5  1  0.84  0.84  0.84  1.0

Ni Ni Mo Mo Mo Mo
Ni Ni Mo Mo Mo Mo 0 4 o o - 0 3 o o o 1 5 o + + 1 5 o o o 2 4 o o - 3 5 o o o 