data_Na2ReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   8.77
_cell_angle_alpha   96.22
_cell_angle_beta   96.22
_cell_angle_gamma   53.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ReBr
_chemical_formula_sum   'Na2 Re1 Br1'
_cell_volume   74.27
_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
  Na  Na1  1  0.06  0.0  0.01  1.0
  Na  Na2  1  0.71  0.0  0.69  1.0
  Re  Re3  1  0.38  0.0  0.35  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Na2ReBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.26
_cell_length_c   8.77
_cell_angle_alpha   96.22
_cell_angle_beta   90.0
_cell_angle_gamma   116.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ReBr
_chemical_formula_sum   'Na2 Re1 Br1'
_cell_volume   74.27
_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
  Na  Na0  1  0.0  0.29  0.31  1.0
  Na  Na1  1  0.0  0.94  0.99  1.0
  Re  Re2  1  0.0  0.62  0.65  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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