data_NbZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   5.19
_cell_angle_alpha   98.68
_cell_angle_beta   98.68
_cell_angle_gamma   36.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Br
_chemical_formula_sum   'Nb1 Zn2 Br1'
_cell_volume   72.44
_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  0.69  0.0  0.41  1.0
  Zn  Zn2  1  0.31  0.0  0.03  1.0
  Zn  Zn3  1  0.8  0.0  0.1  1.0
  Br  Br0  1  0.09  0.0  0.27  1.0

data_NbZn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.89
_cell_length_c   5.19
_cell_angle_alpha   98.68
_cell_angle_beta   90.0
_cell_angle_gamma   108.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Br
_chemical_formula_sum   'Nb1 Zn2 Br1'
_cell_volume   72.44
_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  0.31  0.59  1.0
  Zn  Zn1  1  0.0  0.2  0.9  1.0
  Zn  Zn2  1  0.0  0.69  0.97  1.0
  Br  Br3  1  0.0  0.91  0.73  1.0

Nb Zn Zn Br