data_Sr2CaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   131.69
_cell_angle_beta   131.69
_cell_angle_gamma   70.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaTi
_chemical_formula_sum   'Sr2 Ca1 Ti1'
_cell_volume   157.99
_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  0.71  0.0  0.7  1.0
  Sr  Sr2  1  0.0  0.0  0.39  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.71  0.7  1.0

data_Sr2CaTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   6.61
_cell_angle_alpha   114.15
_cell_angle_beta   114.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaTi
_chemical_formula_sum   'Sr2 Ca1 Ti1'
_cell_volume   157.99
_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  0.3  0.0  0.01  1.0
  Sr  Sr1  1  0.61  0.0  0.61  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.01  0.71  0.01  1.0

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