data_ZrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   157.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBr
_chemical_formula_sum   'Zr2 Br2'
_cell_volume   90.76
_cell_formula_units_Z   2
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  0.64  0.61  0.47  1.0
  Zr  Zr3  1  0.64  0.39  0.82  1.0
  Br  Br0  1  0.64  0.41  0.47  1.0
  Br  Br1  1  0.64  0.59  0.82  1.0

data_ZrBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.28
_cell_length_b   3.29
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   101.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrBr
_chemical_formula_sum   'Zr2 Br2'
_cell_volume   90.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.39  0.82  0.39  1.0
  Br  Br1  2  0.41  0.18  0.41  1.0

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