data_NbBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   132.82
_cell_angle_beta   132.82
_cell_angle_gamma   68.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBi2Se
_chemical_formula_sum   'Nb1 Bi2 Se1'
_cell_volume   98.9
_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
  Nb  Nb2  1  0.0  0.0  0.72  1.0
  Bi  Bi0  1  0.29  0.0  0.36  1.0
  Bi  Bi1  1  0.0  0.29  0.36  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_NbBi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   124.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbBi2Se
_chemical_formula_sum   'Nb2 Bi4 Se2'
_cell_volume   197.8
_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
  Nb  Nb0  2  0.28  0.0  0.28  1.0
  Bi  Bi1  4  0.29  0.36  0.93  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Nb Bi Bi Se