data_BiB2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.45
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiB2Te
_chemical_formula_sum   'Bi1 B2 Te1'
_cell_volume   92.69
_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  Bi2  1  0.72  0.73  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.73  0.91  1.0
  Te  Te3  1  0.72  0.0  0.91  1.0

data_BiB2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.45
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiB2Te
_chemical_formula_sum   'Bi1 B2 Te1'
_cell_volume   92.69
_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  Bi0  1  0.72  0.73  0.0  1.0
  B  B1  1  -0.0  0.73  0.91  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.72  0.0  0.91  1.0

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