data_YZrPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   137.71
_cell_angle_beta   137.71
_cell_angle_gamma   61.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrPb2
_chemical_formula_sum   'Y1 Zr1 Pb2'
_cell_volume   104.85
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.22  0.65  1.0
  Pb  Pb0  1  0.0  0.0  0.3  1.0
  Pb  Pb1  1  0.22  0.0  0.65  1.0

data_YZrPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   6.16
_cell_angle_alpha   111.15
_cell_angle_beta   111.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrPb2
_chemical_formula_sum   'Y1 Zr1 Pb2'
_cell_volume   104.85
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.57  0.22  0.57  1.0
  Pb  Pb2  1  0.35  0.0  0.57  1.0
  Pb  Pb3  1  0.7  0.0  0.7  1.0

Y Zr Pb Pb
Y Zr Pb Pb 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 