data_TiAgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.55
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   97.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgTe2
_chemical_formula_sum   'Ti1 Ag1 Te2'
_cell_volume   90.27
_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  0.0  1.0
  Ag  Ag0  1  0.55  0.0  0.6  1.0
  Te  Te1  1  0.77  0.77  0.61  1.0
  Te  Te2  1  0.85  0.77  0.6  1.0

data_TiAgTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.55
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   97.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgTe2
_chemical_formula_sum   'Ti1 Ag1 Te2'
_cell_volume   90.27
_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  0.0  0.0  1.0
  Ag  Ag1  1  0.55  0.0  0.6  1.0
  Te  Te2  1  0.77  0.77  0.61  1.0
  Te  Te3  1  0.85  0.77  0.6  1.0

Ti Ag Te Te
Ti Ag Te Te 0 3 - - - 0 2 - - - 0 1 - o - 0 1 o o - 0 0 + o o 0 0 o + o 1 3 o - o 1 2 o - o 2 3 o o o 