data_BTeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   154.65
_cell_angle_beta   109.71
_cell_angle_gamma   76.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BTeCl2
_chemical_formula_sum   'B1 Te1 Cl2'
_cell_volume   106.03
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.07  1.0
  Cl  Cl1  1  0.0  0.7  0.69  1.0
  Cl  Cl2  1  0.41  0.0  0.38  1.0

data_BTeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   70.29
_cell_angle_beta   77.33
_cell_angle_gamma   77.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BTeCl2
_chemical_formula_sum   'B1 Te1 Cl2'
_cell_volume   106.03
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.0  0.07  1.0
  Cl  Cl2  1  0.0  0.59  0.38  1.0
  Cl  Cl3  1  0.7  0.0  0.98  1.0

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