data_Zr2NbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.04
_cell_angle_alpha   104.1
_cell_angle_beta   104.1
_cell_angle_gamma   32.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbBr
_chemical_formula_sum   'Zr2 Nb1 Br1'
_cell_volume   85.43
_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  0.53  0.0  0.62  1.0
  Zr  Zr3  1  0.92  0.0  0.39  1.0
  Nb  Nb1  1  0.58  0.0  0.89  1.0
  Br  Br0  1  0.25  0.0  0.28  1.0

data_Zr2NbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.04
_cell_length_c   5.72
_cell_angle_alpha   104.1
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbBr
_chemical_formula_sum   'Zr2 Nb1 Br1'
_cell_volume   85.43
_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  0.39  0.92  1.0
  Zr  Zr1  1  0.0  0.62  0.53  1.0
  Nb  Nb2  1  0.0  0.89  0.58  1.0
  Br  Br3  1  0.0  0.28  0.25  1.0

Zr Zr Nb Br