data_NiBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.52
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   102.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2Se
_chemical_formula_sum   'Ni1 Bi2 Se1'
_cell_volume   92.89
_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  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.66  0.76  0.71  1.0
  Bi  Bi1  1  0.33  0.76  0.58  1.0
  Se  Se3  1  0.19  0.0  0.65  1.0

data_NiBi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.61
_cell_length_c   7.48
_cell_angle_alpha   102.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2Se
_chemical_formula_sum   'Ni1 Bi2 Se1'
_cell_volume   92.89
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.24  0.34  0.29  1.0
  Bi  Bi2  1  0.24  0.67  0.42  1.0
  Se  Se3  1  0.0  0.81  0.35  1.0

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