data_Ni2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   147.26
_cell_angle_beta   127.71
_cell_angle_gamma   63.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2MoBr
_chemical_formula_sum   'Ni2 Mo1 Br1'
_cell_volume   56.42
_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  0.44  0.0  0.1  1.0
  Ni  Ni3  1  0.0  0.25  0.25  1.0
  Mo  Mo1  1  0.0  0.0  0.35  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ni2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.5
_cell_length_c   5.11
_cell_angle_alpha   116.15
_cell_angle_beta   106.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2MoBr
_chemical_formula_sum   'Ni2 Mo1 Br1'
_cell_volume   56.42
_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  0.1  0.66  1.0
  Ni  Ni1  1  0.75  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.35  0.35  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ni Ni Mo Br