data_SrTaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.63
_cell_length_b   10.63
_cell_length_c   10.63
_cell_angle_alpha   16.88
_cell_angle_beta   16.88
_cell_angle_gamma   16.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTaTi2
_chemical_formula_sum   'Sr1 Ta1 Ti2'
_cell_volume   88.26
_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  0.71  1.0
  Ti  Ti2  1  0.0  0.0  0.45  1.0
  Ti  Ti3  1  0.0  0.0  0.97  1.0

data_SrTaTi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   3.12
_cell_length_c   10.63
_cell_angle_alpha   90.0
_cell_angle_beta   99.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrTaTi2
_chemical_formula_sum   'Sr2 Ta2 Ti4'
_cell_volume   176.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  -0.0  0.0  0.29  1.0
  Ti  Ti2  2  -0.0  0.0  0.03  1.0
  Ti  Ti3  2  0.0  0.0  0.55  1.0

Sr Ta Ti Ti