data_Ca2TiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   4.12
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   91.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAg
_chemical_formula_sum   'Ca2 Ti1 Ag1'
_cell_volume   106.25
_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
  Ca  Ca1  1  0.62  0.06  0.39  1.0
  Ca  Ca2  1  0.73  0.06  0.9  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.91  0.0  0.65  1.0

data_Ca2TiAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.12
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   91.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAg
_chemical_formula_sum   'Ca2 Ti1 Ag1'
_cell_volume   106.25
_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
  Ca  Ca0  1  0.62  0.06  0.39  1.0
  Ca  Ca1  1  0.73  0.06  0.9  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.91  0.0  0.65  1.0

Ca Ca Ti Ag
Ca Ca Ti Ag 0 3 o o o 1 2 + o + 1 3 o o o 