data_BaRe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   6.6
_cell_angle_alpha   102.2
_cell_angle_beta   102.2
_cell_angle_gamma   36.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe3
_chemical_formula_sum   'Ba1 Re3'
_cell_volume   92.97
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.95  0.0  0.22  1.0
  Re  Re2  1  0.79  0.0  0.35  1.0
  Re  Re3  1  0.1  0.0  0.09  1.0

data_BaRe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.93
_cell_length_c   6.6
_cell_angle_alpha   102.2
_cell_angle_beta   90.0
_cell_angle_gamma   108.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe3
_chemical_formula_sum   'Ba1 Re3'
_cell_volume   92.97
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.05  0.78  1.0
  Re  Re2  1  0.0  0.21  0.65  1.0
  Re  Re3  1  0.0  0.9  0.91  1.0

Ba Re Re Re