data_BaAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   4.02
_cell_angle_alpha   91.92
_cell_angle_beta   91.92
_cell_angle_gamma   94.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAuSe2
_chemical_formula_sum   'Ba1 Au1 Se2'
_cell_volume   103.9
_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  Ba1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.46  0.0  0.0  1.0
  Se  Se2  1  0.63  0.13  0.01  1.0
  Se  Se3  1  0.63  0.87  0.01  1.0

data_BaAuSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.1
_cell_length_b   4.02
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   94.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaAuSe2
_chemical_formula_sum   'Ba1 Au1 Se2'
_cell_volume   104.03
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Au  Au1  1  0.46  0.0  0.0  1.0
  Se  Se2  1  0.63  0.0  0.13  1.0
  Se  Se3  1  0.63  0.0  0.87  1.0

Ba Au Se Se