data_SrCaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   8.08
_cell_angle_alpha   94.24
_cell_angle_beta   94.24
_cell_angle_gamma   39.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaTi2
_chemical_formula_sum   'Sr1 Ca1 Ti2'
_cell_volume   119.84
_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  0.83  0.0  0.48  1.0
  Ca  Ca0  1  0.17  0.0  0.49  1.0
  Ti  Ti2  1  0.01  0.0  0.73  1.0
  Ti  Ti3  1  0.64  0.0  0.38  1.0

data_SrCaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.82
_cell_length_c   8.08
_cell_angle_alpha   94.24
_cell_angle_beta   90.0
_cell_angle_gamma   109.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaTi2
_chemical_formula_sum   'Sr1 Ca1 Ti2'
_cell_volume   119.84
_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  0.17  0.52  1.0
  Ca  Ca1  1  0.0  0.83  0.51  1.0
  Ti  Ti2  1  0.0  0.36  0.62  1.0
  Ti  Ti3  1  0.0  0.99  0.27  1.0

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