data_NiBi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2Mo
_chemical_formula_sum   'Ni1 Bi2 Mo1'
_cell_volume   89.76
_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  Ni3  1  0.0  0.0  0.13  1.0
  Bi  Bi0  1  0.61  0.61  0.81  1.0
  Bi  Bi1  1  0.0  0.0  0.78  1.0
  Mo  Mo2  1  0.61  0.61  0.79  1.0

data_NiBi2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiBi2Mo
_chemical_formula_sum   'Ni2 Bi4 Mo2'
_cell_volume   179.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.13  1.0
  Bi  Bi1  2  0.0  0.0  0.78  1.0
  Bi  Bi2  2  0.11  0.5  0.81  1.0
  Mo  Mo3  2  0.11  0.5  0.79  1.0

Ni Bi Bi Mo
Ni Bi Bi Mo 0 3 - - - 0 3 - o - 0 3 o - - 0 1 - - - 0 1 - o - 0 1 o - - 0 0 + o o 0 0 o + o 0 2 o o - 1 3 o o o 1 2 + + o 2 3 - - o 