data_BaPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.17
_cell_angle_alpha   108.05
_cell_angle_beta   108.05
_cell_angle_gamma   110.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPtSe2
_chemical_formula_sum   'Ba1 Pt1 Se2'
_cell_volume   111.06
_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  0.0  1.0
  Pt  Pt1  1  0.98  0.0  0.0  1.0
  Se  Se2  1  0.09  0.86  0.17  1.0
  Se  Se3  1  0.09  0.14  0.17  1.0

data_BaPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.17
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   110.24
_cell_angle_beta   108.05
_cell_angle_gamma   108.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPtSe2
_chemical_formula_sum   'Ba1 Pt1 Se2'
_cell_volume   111.06
_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  0.0  1.0
  Pt  Pt1  1  0.0  0.98  0.0  1.0
  Se  Se2  1  0.17  0.09  0.14  1.0
  Se  Se3  1  0.17  0.09  0.86  1.0

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