data_SrTi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   150.25
_cell_angle_beta   118.61
_cell_angle_gamma   69.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Cl
_chemical_formula_sum   'Sr1 Ti2 Cl1'
_cell_volume   100.62
_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
  Sr  Sr1  1  0.58  0.0  0.86  1.0
  Ti  Ti2  1  0.0  0.0  0.57  1.0
  Ti  Ti3  1  0.0  0.15  0.34  1.0
  Cl  Cl0  1  0.0  0.0  0.46  1.0

data_SrTi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   61.39
_cell_angle_beta   75.12
_cell_angle_gamma   75.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Cl
_chemical_formula_sum   'Sr1 Ti2 Cl1'
_cell_volume   100.62
_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
  Sr  Sr0  1  0.27  0.58  0.14  1.0
  Ti  Ti1  1  0.34  -0.0  0.81  1.0
  Ti  Ti2  1  0.57  0.0  0.43  1.0
  Cl  Cl3  1  0.46  0.0  0.54  1.0

Sr Ti Ti Cl
Sr Ti Ti Cl 0 1 o o o 0 0 o + + 0 2 + o + 1 3 o o o 2 3 o o o 