data_CoReBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.12
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   96.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoReBr2
_chemical_formula_sum   'Co1 Re1 Br2'
_cell_volume   72.28
_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  Co2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.69  0.0  0.9  1.0
  Br  Br0  1  1.0  0.06  0.38  1.0
  Br  Br1  1  0.41  0.06  0.41  1.0

data_CoReBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.12
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   96.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoReBr2
_chemical_formula_sum   'Co1 Re1 Br2'
_cell_volume   72.28
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.69  0.0  0.9  1.0
  Br  Br2  1  0.41  0.06  0.41  1.0
  Br  Br3  1  1.0  0.06  0.38  1.0

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