data_Ti2CrAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   4.74
_cell_angle_alpha   105.3
_cell_angle_beta   105.3
_cell_angle_gamma   33.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrAg
_chemical_formula_sum   'Ti2 Cr1 Ag1'
_cell_volume   63.07
_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  0.16  0.0  0.27  1.0
  Ti  Ti3  1  0.42  0.0  0.27  1.0
  Cr  Cr1  1  0.97  0.0  0.89  1.0
  Ag  Ag0  1  0.99  0.0  0.41  1.0

data_Ti2CrAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.74
_cell_length_c   5.04
_cell_angle_alpha   105.3
_cell_angle_beta   106.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrAg
_chemical_formula_sum   'Ti2 Cr1 Ag1'
_cell_volume   63.07
_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  0.27  0.16  1.0
  Ti  Ti1  1  0.0  0.27  0.42  1.0
  Cr  Cr2  1  0.0  0.89  0.97  1.0
  Ag  Ag3  1  0.0  0.41  0.99  1.0

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