data_Sr2TiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   139.11
_cell_angle_beta   139.11
_cell_angle_gamma   59.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiOs
_chemical_formula_sum   'Sr2 Ti1 Os1'
_cell_volume   93.17
_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  0.0  0.11  0.62  1.0
  Sr  Sr2  1  0.11  0.0  0.62  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.0  0.0  0.25  1.0

data_Sr2TiOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   119.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2TiOs
_chemical_formula_sum   'Sr4 Ti2 Os2'
_cell_volume   186.34
_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  4  0.05  0.05  0.48  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.0  0.0  0.75  1.0

Sr Sr Ti Os
Sr Sr Ti Os 0 1 o o o 2 3 o o o 