data_TiAgPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   138.58
_cell_angle_beta   138.58
_cell_angle_gamma   60.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgPb2
_chemical_formula_sum   'Ti1 Ag1 Pb2'
_cell_volume   90.37
_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  Ti3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.1  0.0  0.57  1.0
  Pb  Pb1  1  0.0  0.0  0.14  1.0
  Pb  Pb2  1  0.0  0.1  0.57  1.0

data_TiAgPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.93
_cell_angle_alpha   110.71
_cell_angle_beta   110.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgPb2
_chemical_formula_sum   'Ti1 Ag1 Pb2'
_cell_volume   90.37
_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  0.0  0.0  1.0
  Ag  Ag1  1  0.43  0.0  0.53  1.0
  Pb  Pb2  1  0.53  0.1  0.53  1.0
  Pb  Pb3  1  0.86  0.0  0.86  1.0

Ti Ag Pb Pb
Ti Ag Pb Pb 0 2 o o o 1 3 o o o 