data_Nb2BiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BiCl
_chemical_formula_sum   'Nb2 Bi1 Cl1'
_cell_volume   89.83
_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  0.86  0.0  0.78  1.0
  Nb  Nb3  1  0.0  0.0  0.61  1.0
  Bi  Bi0  1  0.86  0.0  0.27  1.0
  Cl  Cl1  1  0.0  0.0  0.82  1.0

data_Nb2BiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BiCl
_chemical_formula_sum   'Nb2 Bi1 Cl1'
_cell_volume   89.83
_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  Nb0  1  0.0  0.0  0.61  1.0
  Nb  Nb1  1  0.86  0.0  0.78  1.0
  Bi  Bi2  1  0.86  0.0  0.27  1.0
  Cl  Cl3  1  0.0  0.0  0.82  1.0

Nb Nb Bi Cl
Nb Nb Bi Cl 0 3 + o o 0 1 + o o 1 2 - o o 2 2 o + o 2 2 + o o 