data_LiZrPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrPb2
_chemical_formula_sum   'Li1 Zr1 Pb2'
_cell_volume   96.32
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.6  1.0
  Pb  Pb1  1  0.19  0.0  0.23  1.0
  Pb  Pb2  1  0.19  0.0  0.97  1.0

data_LiZrPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrPb2
_chemical_formula_sum   'Li1 Zr1 Pb2'
_cell_volume   96.32
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.6  1.0
  Pb  Pb2  1  0.19  0.0  0.23  1.0
  Pb  Pb3  1  0.19  0.0  0.97  1.0

Li Zr Pb Pb
Li Zr Pb Pb 0 3 o o - 0 1 o o - 0 2 o o o 1 1 o + o 1 1 + o o 1 2 o o o 1 3 o o o 2 3 o o - 