data_ReNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   147.48
_cell_angle_beta   126.54
_cell_angle_gamma   63.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNi2Br
_chemical_formula_sum   'Re1 Ni2 Br1'
_cell_volume   56.29
_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
  Re  Re3  1  0.0  0.0  0.32  1.0
  Ni  Ni1  1  0.0  0.29  0.19  1.0
  Ni  Ni2  1  0.42  0.0  0.12  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ReNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.58
_cell_length_c   5.09
_cell_angle_alpha   116.73
_cell_angle_beta   106.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNi2Br
_chemical_formula_sum   'Re1 Ni2 Br1'
_cell_volume   56.29
_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
  Re  Re0  1  0.68  0.68  0.68  1.0
  Ni  Ni1  1  0.3  0.88  0.3  1.0
  Ni  Ni2  1  0.81  0.1  0.1  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Re Ni Ni Br
Re Ni Ni Br 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 