data_NiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.88
_cell_length_b   11.88
_cell_length_c   11.88
_cell_angle_alpha   161.44
_cell_angle_beta   161.44
_cell_angle_gamma   26.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2
_chemical_formula_sum   'Ni4 Mo8'
_cell_volume   169.63
_cell_formula_units_Z   4
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  Ni8  1  0.0  0.92  0.76  1.0
  Ni  Ni9  1  0.0  0.92  0.8  1.0
  Ni  Ni10  1  0.0  0.0  0.11  1.0
  Ni  Ni11  1  0.0  0.0  0.02  1.0
  Mo  Mo0  1  0.92  0.0  0.52  1.0
  Mo  Mo1  1  0.92  0.0  0.04  1.0
  Mo  Mo2  1  0.0  0.0  0.3  1.0
  Mo  Mo3  1  0.0  0.0  0.82  1.0
  Mo  Mo4  1  0.92  0.0  0.75  1.0
  Mo  Mo5  1  0.92  0.0  0.81  1.0
  Mo  Mo6  1  0.0  0.0  0.53  1.0
  Mo  Mo7  1  0.0  0.0  0.59  1.0

data_NiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   11.88
_cell_angle_alpha   99.28
_cell_angle_beta   99.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo2
_chemical_formula_sum   'Ni4 Mo8'
_cell_volume   169.63
_cell_formula_units_Z   4
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  0.12  0.92  0.12  1.0
  Ni  Ni1  1  0.15  0.92  0.15  1.0
  Ni  Ni2  1  0.89  0.0  0.89  1.0
  Ni  Ni3  1  0.98  0.0  0.98  1.0
  Mo  Mo4  1  0.18  0.0  0.18  1.0
  Mo  Mo5  1  0.19  0.0  0.1  1.0
  Mo  Mo6  1  0.25  0.0  0.16  1.0
  Mo  Mo7  1  0.41  0.0  0.41  1.0
  Mo  Mo8  1  0.47  0.0  0.47  1.0
  Mo  Mo9  1  0.48  0.0  0.39  1.0
  Mo  Mo10  1  0.7  0.0  0.7  1.0
  Mo  Mo11  1  0.96  0.0  0.88  1.0

Ni Ni Ni Ni Mo Mo Mo Mo Mo Mo Mo Mo