data_BiBTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBTe2
_chemical_formula_sum   'Bi1 B1 Te2'
_cell_volume   94.66
_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
  Bi  Bi1  1  0.0  0.0  0.25  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.67  0.67  0.01  1.0
  Te  Te3  1  0.67  0.67  0.48  1.0

data_BiBTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiBTe2
_chemical_formula_sum   'Bi2 B2 Te4'
_cell_volume   189.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Bi  Bi0  2  0.0  0.0  0.25  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Te  Te2  2  0.17  0.5  0.01  1.0
  Te  Te3  2  0.17  0.5  0.48  1.0

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