data_TePCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   6.47
_cell_angle_alpha   94.37
_cell_angle_beta   94.37
_cell_angle_gamma   41.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePCl2
_chemical_formula_sum   'Te1 P1 Cl2'
_cell_volume   120.39
_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
  Te  Te3  1  0.65  0.0  0.53  1.0
  P  P2  1  0.69  0.0  0.02  1.0
  Cl  Cl0  1  0.53  0.0  0.56  1.0
  Cl  Cl1  1  0.31  0.0  0.57  1.0

data_TePCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   5.33
_cell_length_c   6.47
_cell_angle_alpha   94.37
_cell_angle_beta   90.0
_cell_angle_gamma   110.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePCl2
_chemical_formula_sum   'Te1 P1 Cl2'
_cell_volume   120.39
_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
  Te  Te0  1  0.0  0.35  0.47  1.0
  P  P1  1  0.0  0.31  0.98  1.0
  Cl  Cl2  1  0.0  0.47  0.44  1.0
  Cl  Cl3  1  0.0  0.69  0.43  1.0

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