data_BaAgPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgPb2
_chemical_formula_sum   'Ba1 Ag1 Pb2'
_cell_volume   123.72
_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
  Ba  Ba1  1  0.0  0.0  0.06  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.66  0.0  0.55  1.0
  Pb  Pb3  1  0.66  0.0  0.58  1.0

data_BaAgPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgPb2
_chemical_formula_sum   'Ba1 Ag1 Pb2'
_cell_volume   123.72
_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
  Ba  Ba0  1  0.0  0.0  0.06  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.66  0.0  0.55  1.0
  Pb  Pb3  1  0.66  0.0  0.58  1.0

Ba Ag Pb Pb
Ba Ag Pb Pb 0 1 o o o 2 3 o o o 