data_BaTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   16.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe
_chemical_formula_sum   'Ba4 Te4'
_cell_volume   433.01
_cell_formula_units_Z   4
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  0.78  0.61  0.23  1.0
  Ba  Ba1  1  0.0  0.21  0.31  1.0
  Ba  Ba2  1  0.0  0.21  0.92  1.0
  Ba  Ba3  1  0.78  0.61  0.84  1.0
  Te  Te4  1  0.0  0.0  0.04  1.0
  Te  Te5  1  0.0  0.0  0.11  1.0
  Te  Te6  1  0.78  0.61  0.11  1.0
  Te  Te7  1  0.0  0.21  0.04  1.0

data_BaTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   16.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe
_chemical_formula_sum   'Ba4 Te4'
_cell_volume   433.01
_cell_formula_units_Z   4
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  0.21  0.31  1.0
  Ba  Ba1  1  0.0  0.21  0.92  1.0
  Ba  Ba2  1  0.78  0.61  0.23  1.0
  Ba  Ba3  1  0.78  0.61  0.84  1.0
  Te  Te4  1  0.0  0.0  0.04  1.0
  Te  Te5  1  0.0  0.0  0.11  1.0
  Te  Te6  1  0.0  0.21  0.04  1.0
  Te  Te7  1  0.78  0.61  0.11  1.0

Ba Ba Ba Ba Te Te Te Te
Ba Ba Ba Ba Te Te Te Te 0 6 o o o 0 1 + o o 0 1 + + o 1 5 o o o 2 4 o o + 2 7 o o + 2 3 - - o 2 3 - o o 3 4 + + + 4 7 o o o 4 5 o o o 4 6 - - o 5 6 - - o 