data_Sr2TiZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   131.45
_cell_angle_beta   128.56
_cell_angle_gamma   73.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiZn
_chemical_formula_sum   'Sr2 Ti1 Zn1'
_cell_volume   122.85
_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  0.6  0.35  1.0
  Sr  Sr1  1  0.46  0.0  0.45  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.8  1.0

data_Sr2TiZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.92
_cell_length_b   5.2
_cell_length_c   5.99
_cell_angle_alpha   115.72
_cell_angle_beta   114.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiZn
_chemical_formula_sum   'Sr2 Ti1 Zn1'
_cell_volume   122.85
_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  0.01  0.55  0.01  1.0
  Sr  Sr1  1  0.65  0.25  0.25  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.2  0.2  0.2  1.0

Sr Sr Ti Zn
Sr Sr Ti Zn 0 3 o + o 1 2 o o o 1 2 + o + 1 3 + o o 2 3 o o - 