data_BaTeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   6.75
_cell_angle_alpha   103.1
_cell_angle_beta   103.1
_cell_angle_gamma   63.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTeSe2
_chemical_formula_sum   'Ba1 Te1 Se2'
_cell_volume   135.1
_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  0.19  0.0  0.25  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.42  0.0  0.96  1.0
  Se  Se2  1  0.95  0.0  0.54  1.0

data_BaTeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   6.75
_cell_angle_alpha   76.9
_cell_angle_beta   76.9
_cell_angle_gamma   63.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTeSe2
_chemical_formula_sum   'Ba1 Te1 Se2'
_cell_volume   135.1
_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  0.81  0.0  0.25  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.05  0.0  0.54  1.0
  Se  Se3  1  0.58  0.0  0.96  1.0

Ba Te Se Se
Ba Te Se Se 0 1 o o o 0 2 o o - 0 3 - o o 1 2 o o - 