data_TiBiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   153.85
_cell_angle_beta   129.2
_cell_angle_gamma   58.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBiCl2
_chemical_formula_sum   'Ti1 Bi1 Cl2'
_cell_volume   110.11
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.01  1.0
  Cl  Cl1  1  0.0  0.95  0.14  1.0
  Cl  Cl2  1  0.55  0.0  0.87  1.0

data_TiBiCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.89
_cell_length_c   6.87
_cell_angle_alpha   115.4
_cell_angle_beta   103.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBiCl2
_chemical_formula_sum   'Ti1 Bi1 Cl2'
_cell_volume   110.11
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.01  0.01  1.0
  Cl  Cl2  1  0.0  0.87  0.32  1.0
  Cl  Cl3  1  0.05  0.19  0.19  1.0

Ti Bi Cl Cl
Ti Bi Cl Cl 0 1 o o o 0 2 o - o 0 3 - o - 1 2 o - o 1 3 - o - 2 3 - + - 