data_BaTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.07
_cell_length_c   4.63
_cell_angle_alpha   71.35
_cell_angle_beta   70.48
_cell_angle_gamma   38.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe2Se
_chemical_formula_sum   'Ba1 Te2 Se1'
_cell_volume   134.71
_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  0.23  0.32  0.28  1.0
  Te  Te2  1  0.23  0.66  0.14  1.0
  Te  Te3  1  0.0  0.66  0.14  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_BaTe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   7.07
_cell_angle_alpha   108.65
_cell_angle_beta   108.65
_cell_angle_gamma   91.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe2Se
_chemical_formula_sum   'Ba1 Te2 Se1'
_cell_volume   134.71
_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  0.28  0.77  0.45  1.0
  Te  Te1  1  0.14  0.0  0.34  1.0
  Te  Te2  1  0.14  0.77  0.11  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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