data_NbBiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   5.62
_cell_angle_alpha   112.88
_cell_angle_beta   112.88
_cell_angle_gamma   25.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBiCl2
_chemical_formula_sum   'Nb1 Bi1 Cl2'
_cell_volume   108.18
_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  Nb3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.67  0.0  0.58  1.0
  Cl  Cl1  1  0.72  0.0  0.34  1.0
  Cl  Cl2  1  0.62  0.0  0.82  1.0

data_NbBiCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.62
_cell_length_c   6.96
_cell_angle_alpha   112.88
_cell_angle_beta   102.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBiCl2
_chemical_formula_sum   'Nb1 Bi1 Cl2'
_cell_volume   108.18
_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  0.0  1.0
  Bi  Bi1  1  0.0  0.58  0.67  1.0
  Cl  Cl2  1  0.0  0.34  0.72  1.0
  Cl  Cl3  1  0.0  0.82  0.62  1.0

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