data_BaTlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlSe2
_chemical_formula_sum   'Ba1 Tl1 Se2'
_cell_volume   135.52
_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  0.29  1.0
  Tl  Tl3  1  0.9  0.0  0.9  1.0
  Se  Se1  1  0.9  0.0  0.35  1.0
  Se  Se2  1  0.0  0.0  0.55  1.0

data_BaTlSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlSe2
_chemical_formula_sum   'Ba1 Tl1 Se2'
_cell_volume   135.52
_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  0.29  1.0
  Tl  Tl1  1  0.9  0.0  0.9  1.0
  Se  Se2  1  0.0  0.0  0.55  1.0
  Se  Se3  1  0.9  0.0  0.35  1.0

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