data_BaAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsSe2
_chemical_formula_sum   'Ba1 As1 Se2'
_cell_volume   112.35
_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  0.73  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.37  0.0  0.83  1.0
  Se  Se3  1  0.37  0.0  0.62  1.0

data_BaAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsSe2
_chemical_formula_sum   'Ba1 As1 Se2'
_cell_volume   112.35
_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  0.73  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.37  0.0  0.62  1.0
  Se  Se3  1  0.37  0.0  0.83  1.0

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