data_Zr3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   75.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Br
_chemical_formula_sum   'Zr6 Br2'
_cell_volume   183.02
_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  0.49  0.55  0.37  1.0
  Zr  Zr3  1  0.49  0.45  0.46  1.0
  Zr  Zr4  1  0.11  0.02  0.37  1.0
  Zr  Zr5  1  0.87  0.98  0.46  1.0
  Zr  Zr6  1  0.87  0.02  0.37  1.0
  Zr  Zr7  1  0.11  0.98  0.46  1.0
  Br  Br0  1  0.49  0.58  0.46  1.0
  Br  Br1  1  0.49  0.42  0.37  1.0

data_Zr3Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.17
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr3Br
_chemical_formula_sum   'Zr6 Br2'
_cell_volume   183.02
_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  0.0  0.45  0.54  1.0
  Zr  Zr1  2  0.38  0.02  0.46  1.0
  Zr  Zr2  2  0.38  0.98  0.54  1.0
  Br  Br3  2  0.0  0.42  0.46  1.0

Zr Zr Zr Zr Zr Zr Br Br
Zr Zr Zr Zr Zr Zr Br Br 0 6 o o o 1 7 o o o 2 5 o - o 3 4 o + o 