data_Ti2GaAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   131.62
_cell_angle_beta   131.62
_cell_angle_gamma   70.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaAg
_chemical_formula_sum   'Ti2 Ga1 Ag1'
_cell_volume   66.46
_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  0.03  0.0  0.02  1.0
  Ti  Ti3  1  0.0  0.03  0.02  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.04  1.0

data_Ti2GaAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   125.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2GaAg
_chemical_formula_sum   'Ti4 Ga2 Ag2'
_cell_volume   132.92
_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  4  0.49  0.51  0.99  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Ag  Ag2  2  0.0  0.0  0.04  1.0

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