data_BaBiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   139.12
_cell_angle_beta   139.12
_cell_angle_gamma   59.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiTe2
_chemical_formula_sum   'Ba1 Bi1 Te2'
_cell_volume   136.95
_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  0.97  1.0
  Bi  Bi1  1  0.0  0.4  0.98  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.4  0.0  0.98  1.0

data_BaBiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   6.86
_cell_angle_alpha   110.44
_cell_angle_beta   110.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiTe2
_chemical_formula_sum   'Ba1 Bi1 Te2'
_cell_volume   136.95
_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  0.03  0.0  0.03  1.0
  Bi  Bi1  1  0.41  0.4  0.41  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.02  0.0  0.41  1.0

Ba Bi Te Te
Ba Bi Te Te 0 2 o o + 0 1 o o o 0 3 o o o 1 2 o o + 1 3 o o o 2 3 o o - 