data_Co2ReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   2.85
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   93.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2ReBr
_chemical_formula_sum   'Co2 Re1 Br1'
_cell_volume   61.37
_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
  Co  Co1  1  0.02  0.42  0.04  1.0
  Co  Co2  1  0.77  0.42  0.69  1.0
  Re  Re3  1  0.39  0.0  0.37  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Co2ReBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.2
_cell_length_c   6.74
_cell_angle_alpha   93.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2ReBr
_chemical_formula_sum   'Co2 Re1 Br1'
_cell_volume   61.37
_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
  Co  Co0  1  0.58  0.23  0.31  1.0
  Co  Co1  1  0.58  0.98  0.96  1.0
  Re  Re2  1  0.0  0.61  0.63  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Co Co Re Br
Co Co Re Br 0 3 o o o 0 1 - o - 0 2 o + o 0 2 o o o 0 2 - o o 1 2 o o o 1 2 o + o 1 2 + o o 1 3 + o + 1 3 + + + 1 1 o + o 2 3 o o o 2 3 + o o 2 2 + o o 2 2 o + o 