data_BAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.52
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAuSe2
_chemical_formula_sum   'B1 Au1 Se2'
_cell_volume   101.43
_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
  B  B1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.76  0.12  1.0
  Se  Se2  1  0.75  0.0  0.12  1.0
  Se  Se3  1  0.75  0.76  0.0  1.0

data_BAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.52
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAuSe2
_chemical_formula_sum   'B1 Au1 Se2'
_cell_volume   101.43
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.76  0.12  1.0
  Se  Se2  1  0.75  0.0  0.12  1.0
  Se  Se3  1  0.75  0.76  0.0  1.0

B Au Se Se
B Au Se Se 0 3 - - o 0 2 - o o 0 1 o - o 1 3 - o o 1 2 - + o 2 3 o - o 