data_SrTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   6.64
_cell_angle_alpha   101.37
_cell_angle_beta   101.37
_cell_angle_gamma   43.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Se
_chemical_formula_sum   'Sr1 Ti2 Se1'
_cell_volume   97.7
_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  0.32  0.0  0.72  1.0
  Ti  Ti2  1  0.26  0.0  0.79  1.0
  Ti  Ti3  1  0.0  0.0  0.82  1.0
  Se  Se0  1  0.55  0.0  0.88  1.0

data_SrTi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.67
_cell_length_c   6.64
_cell_angle_alpha   101.37
_cell_angle_beta   90.0
_cell_angle_gamma   111.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Se
_chemical_formula_sum   'Sr1 Ti2 Se1'
_cell_volume   97.7
_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  0.68  0.28  1.0
  Ti  Ti1  1  0.0  0.74  0.21  1.0
  Ti  Ti2  1  0.0  1.0  0.18  1.0
  Se  Se3  1  0.0  0.45  0.12  1.0

Sr Ti Ti Se