data_Ni2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Mo
_chemical_formula_sum   'Ni6 Mo3'
_cell_volume   123.53
_cell_formula_units_Z   3
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  Ni3  1  0.23  0.34  0.84  1.0
  Ni  Ni4  1  0.13  0.24  0.0  1.0
  Ni  Ni5  1  0.55  0.0  0.84  1.0
  Ni  Ni6  1  0.33  0.04  0.84  1.0
  Ni  Ni7  1  0.74  0.0  0.0  1.0
  Ni  Ni8  1  0.24  0.14  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.59  0.84  1.0
  Mo  Mo2  1  0.11  0.79  0.84  1.0

data_Ni2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Mo
_chemical_formula_sum   'Ni6 Mo3'
_cell_volume   123.53
_cell_formula_units_Z   3
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  0.13  0.24  1.0
  Ni  Ni1  1  0.0  0.24  0.14  1.0
  Ni  Ni2  1  0.0  0.74  0.0  1.0
  Ni  Ni3  1  0.84  0.23  0.34  1.0
  Ni  Ni4  1  0.84  0.33  0.04  1.0
  Ni  Ni5  1  0.84  0.55  0.0  1.0
  Mo  Mo6  1  0.0  0.0  0.0  1.0
  Mo  Mo7  1  0.84  0.0  0.59  1.0
  Mo  Mo8  1  0.84  0.11  0.79  1.0

Ni Ni Ni Ni Ni Ni Mo Mo Mo