data_NbZn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61
_cell_length_b   9.61
_cell_length_c   9.61
_cell_angle_alpha   19.05
_cell_angle_beta   19.05
_cell_angle_gamma   19.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Bi
_chemical_formula_sum   'Nb1 Zn2 Bi1'
_cell_volume   82.66
_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  Nb1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.0  0.32  1.0
  Zn  Zn3  1  0.0  0.0  0.98  1.0
  Bi  Bi0  1  0.0  0.0  0.15  1.0

data_NbZn2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   3.18
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   101.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbZn2Bi
_chemical_formula_sum   'Nb2 Zn4 Bi2'
_cell_volume   165.32
_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  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.02  1.0
  Zn  Zn2  2  0.0  0.0  0.68  1.0
  Bi  Bi3  2  0.0  0.0  0.85  1.0

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