data_BaReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.91
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReSe2
_chemical_formula_sum   'Ba1 Re1 Se2'
_cell_volume   110.42
_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  0.3  0.46  0.99  1.0
  Re  Re1  1  0.0  0.0  0.68  1.0
  Se  Se2  1  0.0  0.46  0.55  1.0
  Se  Se3  1  0.0  0.0  0.11  1.0

data_BaReSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.6
_cell_length_b   4.89
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReSe2
_chemical_formula_sum   'Ba1 Re1 Se2'
_cell_volume   110.42
_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  0.7  0.01  0.54  1.0
  Re  Re1  1  0.0  0.32  0.0  1.0
  Se  Se2  1  0.0  0.45  0.54  1.0
  Se  Se3  1  0.0  0.89  0.0  1.0

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