data_NbSiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   133.34
_cell_angle_beta   133.34
_cell_angle_gamma   68.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiBi2
_chemical_formula_sum   'Nb1 Si1 Bi2'
_cell_volume   94.52
_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  0.69  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.24  0.35  1.0
  Bi  Bi1  1  0.24  0.0  0.35  1.0

data_NbSiBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   124.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbSiBi2
_chemical_formula_sum   'Nb2 Si2 Bi4'
_cell_volume   189.04
_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  0.0  0.0  0.69  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  4  0.38  0.38  0.1  1.0

Nb Si Bi Bi
Nb Si Bi Bi 0 1 o o + 1 2 o o o 1 3 o o o 2 3 o o o 