data_SrTiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   4.26
_cell_angle_alpha   91.74
_cell_angle_beta   91.74
_cell_angle_gamma   34.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiSe2
_chemical_formula_sum   'Sr1 Ti1 Se2'
_cell_volume   105.54
_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  Sr2  1  0.98  0.0  0.68  1.0
  Ti  Ti3  1  0.86  0.0  0.33  1.0
  Se  Se0  1  0.39  0.0  0.58  1.0
  Se  Se1  1  0.62  0.0  0.79  1.0

data_SrTiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.26
_cell_length_c   6.64
_cell_angle_alpha   91.74
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiSe2
_chemical_formula_sum   'Sr1 Ti1 Se2'
_cell_volume   105.54
_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  0.98  1.0
  Ti  Ti1  1  0.0  0.33  0.86  1.0
  Se  Se2  1  0.0  0.58  0.39  1.0
  Se  Se3  1  0.0  0.79  0.62  1.0

Sr Ti Se Se
Sr Ti Se Se 0 1 o o o 2 3 o o o 