data_SrTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   5.05
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   94.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Se
_chemical_formula_sum   'Sr1 Ti2 Se1'
_cell_volume   95.39
_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  0.74  0.0  0.45  1.0
  Ti  Ti2  1  0.45  0.53  0.93  1.0
  Ti  Ti3  1  0.03  0.53  0.96  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_SrTi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.91
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Se
_chemical_formula_sum   'Sr1 Ti2 Se1'
_cell_volume   95.39
_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  0.26  0.55  0.0  1.0
  Ti  Ti1  1  0.55  0.07  0.47  1.0
  Ti  Ti2  1  0.97  0.04  0.47  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sr Ti Ti Se
SrTi2Se crystallizes in the triclinic P1 space group. Sr(1) is bonded in a 2-coordinate geometry to four equivalent Ti(1) and two equivalent Se(1) atoms. There are a spread of Sr(1)-Ti(1) bond distances ranging from 3.59-3.79 Å. There is one shorter (2.48 Å) and one longer (2.82 Å) Sr(1)-Se(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to four equivalent Sr(1), two equivalent Ti(2), and four equivalent Se(1) atoms. There is one shorter (1.67 Å) and one longer (2.19 Å) Ti(1)-Ti(2) bond length. There are a spread of Ti(1)-Se(1) bond distances ranging from 3.00-3.39 Å. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Se(1) atoms. There is one shorter (2.40 Å) and one longer (2.67 Å) Ti(2)-Se(1) bond length. Se(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Ti(2), and four equivalent Ti(1) atoms.