data_TiAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   152.2
_cell_angle_beta   149.36
_cell_angle_gamma   41.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgSe2
_chemical_formula_sum   'Ti1 Ag1 Se2'
_cell_volume   80.63
_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
  Ti  Ti3  1  0.0  0.0  0.95  1.0
  Ag  Ag0  1  0.0  0.84  0.64  1.0
  Se  Se1  1  0.0  0.0  0.42  1.0
  Se  Se2  1  0.68  0.0  0.03  1.0

data_TiAgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.69
_cell_length_c   6.98
_cell_angle_alpha   105.32
_cell_angle_beta   103.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgSe2
_chemical_formula_sum   'Ti1 Ag1 Se2'
_cell_volume   80.63
_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
  Ti  Ti0  1  0.0  0.95  0.95  1.0
  Ag  Ag1  1  0.16  0.79  0.79  1.0
  Se  Se2  1  0.0  0.03  0.35  1.0
  Se  Se3  1  0.0  0.42  0.42  1.0

Ti Ag Se Se
Ti Ag Se Se 0 1 o - o 2 3 - o o 