data_ZrBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   5.21
_cell_angle_alpha   110.03
_cell_angle_beta   110.03
_cell_angle_gamma   26.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBr3
_chemical_formula_sum   'Zr1 Br3'
_cell_volume   118.99
_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  Zr3  1  0.28  0.0  0.44  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.47  0.0  0.68  1.0
  Br  Br2  1  0.09  0.0  0.2  1.0

data_ZrBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.21
_cell_length_c   7.39
_cell_angle_alpha   110.03
_cell_angle_beta   103.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBr3
_chemical_formula_sum   'Zr1 Br3'
_cell_volume   118.99
_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  0.44  0.28  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.2  0.09  1.0
  Br  Br3  1  0.0  0.68  0.47  1.0

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