data_BaAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.63
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   111.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsSe2
_chemical_formula_sum   'Ba1 As1 Se2'
_cell_volume   132.68
_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  0.72  0.31  0.22  1.0
  As  As0  1  0.83  0.0  0.15  1.0
  Se  Se2  1  0.27  0.0  0.75  1.0
  Se  Se3  1  0.88  0.31  0.82  1.0

data_BaAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.81
_cell_length_c   6.4
_cell_angle_alpha   111.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsSe2
_chemical_formula_sum   'Ba1 As1 Se2'
_cell_volume   132.68
_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  0.69  0.28  0.78  1.0
  As  As1  1  0.0  0.17  0.85  1.0
  Se  Se2  1  0.0  0.73  0.25  1.0
  Se  Se3  1  0.69  0.12  0.18  1.0

Ba As Se Se