data_Sr2TaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   143.44
_cell_angle_beta   143.44
_cell_angle_gamma   52.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TaCl
_chemical_formula_sum   'Sr2 Ta1 Cl1'
_cell_volume   134.31
_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  0.27  0.0  0.25  1.0
  Sr  Sr2  1  0.0  0.0  0.5  1.0
  Ta  Ta3  1  0.0  0.27  0.25  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Sr2TaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   7.25
_cell_angle_alpha   108.28
_cell_angle_beta   108.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TaCl
_chemical_formula_sum   'Sr2 Ta1 Cl1'
_cell_volume   134.31
_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  0.25  0.97  0.97  1.0
  Sr  Sr1  1  0.5  0.5  0.5  1.0
  Ta  Ta2  1  0.97  0.25  0.97  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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