data_BaNbRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33
_cell_length_b   8.09
_cell_length_c   3.13
_cell_angle_alpha   83.38
_cell_angle_beta   74.68
_cell_angle_gamma   21.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbRe
_chemical_formula_sum   'Ba1 Nb1 Re1'
_cell_volume   70.93
_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
  Ba  Ba0  1  0.71  0.63  0.68  1.0
  Nb  Nb1  1  0.71  0.63  0.01  1.0
  Re  Re2  1  0.71  0.63  0.92  1.0

data_BaNbRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.42
_cell_length_b   15.81
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   123.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNbRe
_chemical_formula_sum   'Ba2 Nb2 Re2'
_cell_volume   141.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.21  0.5  0.39  1.0
  Nb  Nb1  2  0.21  0.5  0.72  1.0
  Re  Re2  2  0.21  0.5  0.63  1.0

Ba Nb Re