data_ZrReBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   133.82
_cell_angle_beta   133.82
_cell_angle_gamma   67.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReBr2
_chemical_formula_sum   'Zr1 Re1 Br2'
_cell_volume   78.31
_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  0.0  0.0  0.45  1.0
  Re  Re2  1  0.1  0.0  0.23  1.0
  Br  Br0  1  0.0  0.1  0.23  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_ZrReBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.35
_cell_angle_alpha   113.09
_cell_angle_beta   113.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReBr2
_chemical_formula_sum   'Zr1 Re1 Br2'
_cell_volume   78.31
_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  0.55  0.0  0.55  1.0
  Re  Re1  1  0.77  0.0  0.87  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.87  0.1  0.87  1.0

Zr Re Br Br