data_TiAg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.2
_cell_length_b   10.2
_cell_length_c   10.2
_cell_angle_alpha   16.49
_cell_angle_beta   16.49
_cell_angle_gamma   16.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAg2Se
_chemical_formula_sum   'Ti1 Ag2 Se1'
_cell_volume   74.54
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.69  1.0
  Ag  Ag1  1  0.0  0.0  0.49  1.0
  Se  Se2  1  0.0  0.0  0.09  1.0

data_TiAg2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.07
_cell_length_b   2.93
_cell_length_c   10.2
_cell_angle_alpha   90.0
_cell_angle_beta   99.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAg2Se
_chemical_formula_sum   'Ti2 Ag4 Se2'
_cell_volume   149.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ag  Ag1  2  0.0  0.0  0.31  1.0
  Ag  Ag2  2  0.0  0.0  0.51  1.0
  Se  Se3  2  0.0  0.0  0.91  1.0

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