data_Ba2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   93.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TeSe
_chemical_formula_sum   'Ba2 Te1 Se1'
_cell_volume   142.79
_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  0.85  0.07  0.3  1.0
  Ba  Ba1  1  0.85  0.07  0.99  1.0
  Te  Te3  1  0.77  0.0  0.15  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Ba2TeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   8.3
_cell_angle_alpha   93.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TeSe
_chemical_formula_sum   'Ba2 Te1 Se1'
_cell_volume   142.79
_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  0.93  0.15  0.7  1.0
  Ba  Ba1  1  0.93  0.15  0.01  1.0
  Te  Te2  1  0.0  0.23  0.85  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ba Ba Te Se