data_ZrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13
_cell_length_b   3.53
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBr2
_chemical_formula_sum   'Zr4 Br8'
_cell_volume   358.84
_cell_formula_units_Z   4
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  Zr8  1  0.14  0.88  0.68  1.0
  Zr  Zr9  1  0.43  0.64  0.11  1.0
  Zr  Zr10  1  0.7  0.88  0.04  1.0
  Zr  Zr11  1  1.0  0.64  0.46  1.0
  Br  Br0  1  0.66  0.88  0.41  1.0
  Br  Br1  1  0.04  0.64  0.98  1.0
  Br  Br2  1  0.09  0.88  0.16  1.0
  Br  Br3  1  0.47  0.64  0.74  1.0
  Br  Br4  1  0.11  0.88  0.86  1.0
  Br  Br5  1  0.59  0.64  0.29  1.0
  Br  Br6  1  0.54  0.88  0.86  1.0
  Br  Br7  1  0.02  0.64  0.28  1.0

data_ZrBr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.53
_cell_length_b   9.13
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrBr2
_chemical_formula_sum   'Zr4 Br8'
_cell_volume   358.84
_cell_formula_units_Z   4
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  0.12  0.14  0.46  1.0
  Zr  Zr1  2  0.12  0.57  0.11  1.0
  Br  Br2  2  0.12  0.09  0.84  1.0
  Br  Br3  2  0.12  0.53  0.59  1.0
  Br  Br4  2  0.12  0.54  0.29  1.0
  Br  Br5  2  0.12  0.98  0.28  1.0

Zr Zr Zr Zr Br Br Br Br Br Br Br Br