data_ZrRePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.21
_cell_angle_alpha   99.08
_cell_angle_beta   99.08
_cell_angle_gamma   39.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRePb2
_chemical_formula_sum   'Zr1 Re1 Pb2'
_cell_volume   88.36
_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  Zr3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.49  0.0  0.57  1.0
  Pb  Pb0  1  0.72  0.0  0.78  1.0
  Pb  Pb1  1  0.26  0.0  0.36  1.0

data_ZrRePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.21
_cell_length_c   5.22
_cell_angle_alpha   99.08
_cell_angle_beta   109.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRePb2
_chemical_formula_sum   'Zr1 Re1 Pb2'
_cell_volume   88.36
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.57  0.49  1.0
  Pb  Pb2  1  0.0  0.36  0.26  1.0
  Pb  Pb3  1  0.0  0.78  0.72  1.0

Zr Re Pb Pb
Zr Re Pb Pb 0 2 - o - 1 3 o o o 1 2 o o o 