data_Zr2NbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   129.58
_cell_angle_beta   129.58
_cell_angle_gamma   74.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbBr
_chemical_formula_sum   'Zr2 Nb1 Br1'
_cell_volume   84.27
_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  0.0  0.24  0.1  1.0
  Zr  Zr3  1  0.24  0.0  0.1  1.0
  Nb  Nb1  1  0.0  0.0  0.2  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zr2NbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   127.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2NbBr
_chemical_formula_sum   'Zr4 Nb2 Br2'
_cell_volume   168.53
_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
  Zr  Zr0  4  0.02  0.12  0.14  1.0
  Nb  Nb1  2  0.3  0.5  0.8  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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