data_BaRe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   37.41
_cell_angle_beta   37.41
_cell_angle_gamma   37.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Se
_chemical_formula_sum   'Ba1 Re2 Se1'
_cell_volume   97.72
_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  0.93  1.0
  Re  Re1  1  0.0  0.0  0.64  1.0
  Re  Re2  1  0.0  0.0  0.84  1.0
  Se  Se3  1  0.0  0.0  0.94  1.0

data_BaRe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.4
_cell_length_b   4.27
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   111.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaRe2Se
_chemical_formula_sum   'Ba2 Re4 Se2'
_cell_volume   195.43
_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  0.0  0.0  0.07  1.0
  Re  Re1  2  0.0  0.0  0.16  1.0
  Re  Re2  2  0.0  0.0  0.36  1.0
  Se  Se3  2  0.0  0.0  0.06  1.0

Ba Re Re Se