data_NbZnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   154.64
_cell_angle_beta   141.63
_cell_angle_gamma   46.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZnBr2
_chemical_formula_sum   'Nb1 Zn1 Br2'
_cell_volume   102.15
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.39  0.11  1.0
  Br  Br1  1  0.6  0.0  0.57  1.0

data_NbZnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.78
_cell_length_c   7.28
_cell_angle_alpha   109.18
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZnBr2
_chemical_formula_sum   'Nb1 Zn1 Br2'
_cell_volume   102.15
_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  0.69  0.69  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.57  0.98  1.0
  Br  Br3  1  0.61  0.72  0.72  1.0

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