data_ZrRe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   4.49
_cell_angle_alpha   93.55
_cell_angle_beta   93.55
_cell_angle_gamma   32.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Br
_chemical_formula_sum   'Zr1 Re2 Br1'
_cell_volume   74.52
_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  0.18  0.0  0.24  1.0
  Re  Re1  1  0.22  0.0  0.34  1.0
  Re  Re2  1  0.13  0.0  0.14  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrRe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.49
_cell_length_c   5.55
_cell_angle_alpha   93.55
_cell_angle_beta   106.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Br
_chemical_formula_sum   'Zr1 Re2 Br1'
_cell_volume   74.52
_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  0.24  0.18  1.0
  Re  Re1  1  0.0  0.14  0.13  1.0
  Re  Re2  1  0.0  0.34  0.22  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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