data_BaSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   122.35
_cell_angle_beta   117.95
_cell_angle_gamma   89.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSnSe2
_chemical_formula_sum   'Ba1 Sn1 Se2'
_cell_volume   115.44
_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  0.88  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.82  0.99  1.0
  Se  Se2  1  0.64  0.0  0.89  1.0

data_BaSnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   62.05
_cell_angle_beta   61.17
_cell_angle_gamma   61.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSnSe2
_chemical_formula_sum   'Ba1 Sn1 Se2'
_cell_volume   115.44
_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  0.88  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.36  0.89  1.0
  Se  Se3  1  0.82  0.0  0.17  1.0

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