data_BaRe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   4.51
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Se
_chemical_formula_sum   'Ba1 Re2 Se1'
_cell_volume   90.61
_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  0.27  1.0
  Re  Re1  1  0.54  0.26  0.41  1.0
  Re  Re2  1  0.54  0.26  0.12  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaRe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.51
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Se
_chemical_formula_sum   'Ba1 Re2 Se1'
_cell_volume   90.61
_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  0.27  1.0
  Re  Re1  1  0.54  0.26  0.12  1.0
  Re  Re2  1  0.54  0.26  0.41  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ba Re Re Se
Ba Re Re Se 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o o 2 3 + o o 