data_ZrReBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   149.44
_cell_angle_beta   142.56
_cell_angle_gamma   49.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReBr2
_chemical_formula_sum   'Zr1 Re1 Br2'
_cell_volume   95.33
_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  0.0  1.0
  Re  Re2  1  0.0  0.0  0.16  1.0
  Br  Br0  1  0.78  0.0  0.23  1.0
  Br  Br1  1  0.0  0.17  0.93  1.0

data_ZrReBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.34
_cell_length_c   6.77
_cell_angle_alpha   108.72
_cell_angle_beta   105.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReBr2
_chemical_formula_sum   'Zr1 Re1 Br2'
_cell_volume   95.33
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.16  0.16  1.0
  Br  Br2  1  0.0  0.23  0.44  1.0
  Br  Br3  1  0.83  0.76  0.76  1.0

Zr Re Br Br
Zr Re Br Br 0 1 o o o 0 3 o o - 1 2 - o o 