data_Ti2GaAg
_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   148.1
_cell_angle_beta   128.53
_cell_angle_gamma   61.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaAg
_chemical_formula_sum   'Ti2 Ga1 Ag1'
_cell_volume   67.28
_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  Ti2  1  0.0  0.38  0.69  1.0
  Ti  Ti3  1  0.0  0.0  0.33  1.0
  Ga  Ga1  1  0.0  0.0  0.99  1.0
  Ag  Ag0  1  0.0  0.38  0.09  1.0

data_Ti2GaAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.76
_cell_length_c   5.48
_cell_angle_alpha   115.73
_cell_angle_beta   105.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaAg
_chemical_formula_sum   'Ti2 Ga1 Ag1'
_cell_volume   67.28
_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  0.31  0.69  0.69  1.0
  Ti  Ti1  1  0.67  0.67  0.67  1.0
  Ga  Ga2  1  0.01  0.01  0.01  1.0
  Ag  Ag3  1  0.91  0.29  0.29  1.0

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