data_Zr2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.81
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   101.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PbSe
_chemical_formula_sum   'Zr2 Pb1 Se1'
_cell_volume   89.08
_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
  Zr  Zr2  1  0.04  0.91  0.59  1.0
  Zr  Zr3  1  0.89  0.91  0.48  1.0
  Pb  Pb0  1  0.31  0.0  0.53  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Zr2PbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.81
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   101.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PbSe
_chemical_formula_sum   'Zr2 Pb1 Se1'
_cell_volume   89.08
_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
  Zr  Zr0  1  0.04  0.91  0.59  1.0
  Zr  Zr1  1  0.89  0.91  0.48  1.0
  Pb  Pb2  1  0.31  0.0  0.53  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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