data_Zr2NbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.46
_cell_angle_alpha   100.41
_cell_angle_beta   100.41
_cell_angle_gamma   36.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbBr
_chemical_formula_sum   'Zr2 Nb1 Br1'
_cell_volume   85.05
_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
  Zr  Zr2  1  0.74  0.0  0.98  1.0
  Zr  Zr3  1  0.05  0.0  0.38  1.0
  Nb  Nb1  1  0.39  0.0  0.68  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zr2NbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.17
_cell_length_c   5.46
_cell_angle_alpha   100.41
_cell_angle_beta   90.0
_cell_angle_gamma   108.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbBr
_chemical_formula_sum   'Zr2 Nb1 Br1'
_cell_volume   85.05
_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
  Zr  Zr0  1  0.0  0.26  0.02  1.0
  Zr  Zr1  1  0.0  0.95  0.62  1.0
  Nb  Nb2  1  0.0  0.61  0.32  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Zr Nb Br
Zr Zr Nb Br 0 3 + o + 0 1 + o + 0 2 o o o 1 3 o o o 1 2 o o o 