data_SrTaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   147.98
_cell_angle_beta   115.44
_cell_angle_gamma   73.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTaCl2
_chemical_formula_sum   'Sr1 Ta1 Cl2'
_cell_volume   96.02
_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  Sr2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.7  1.0
  Cl  Cl0  1  0.62  0.0  0.73  1.0
  Cl  Cl1  1  0.0  0.14  0.98  1.0

data_SrTaCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   64.56
_cell_angle_beta   73.99
_cell_angle_gamma   73.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTaCl2
_chemical_formula_sum   'Sr1 Ta1 Cl2'
_cell_volume   96.02
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  -0.0  0.7  1.0
  Cl  Cl2  1  0.0  0.38  0.73  1.0
  Cl  Cl3  1  0.14  -0.0  0.83  1.0

Sr Ta Cl Cl
Sr Ta Cl Cl 0 3 o o - 0 2 - o - 1 3 o o o 1 2 - o o 2 3 + o o 