data_TiAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   117.19
_cell_angle_beta   117.19
_cell_angle_gamma   117.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAg3
_chemical_formula_sum   'Ti1 Ag3'
_cell_volume   70.26
_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  0.34  0.65  0.93  1.0
  Ag  Ag1  1  0.0  0.7  0.93  1.0
  Ag  Ag2  1  0.66  0.65  0.93  1.0

data_TiAg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   117.19
_cell_angle_beta   99.75
_cell_angle_gamma   99.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAg3
_chemical_formula_sum   'Ti1 Ag3'
_cell_volume   70.26
_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  0.93  0.27  0.28  1.0
  Ag  Ag2  1  0.93  0.59  0.28  1.0
  Ag  Ag3  1  0.93  0.93  0.23  1.0

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