data_Ti2CuAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   4.82
_cell_angle_alpha   99.63
_cell_angle_beta   99.63
_cell_angle_gamma   32.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuAg
_chemical_formula_sum   'Ti2 Cu1 Ag1'
_cell_volume   63.7
_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  0.81  0.0  0.65  1.0
  Ti  Ti3  1  0.94  0.0  0.09  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.38  0.0  0.37  1.0

data_Ti2CuAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.82
_cell_length_c   5.0
_cell_angle_alpha   99.63
_cell_angle_beta   106.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuAg
_chemical_formula_sum   'Ti2 Cu1 Ag1'
_cell_volume   63.7
_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  0.09  0.94  1.0
  Ti  Ti1  1  0.0  0.65  0.81  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.0  0.37  0.38  1.0

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