data_Zr2TePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   121.04
_cell_angle_beta   119.74
_cell_angle_gamma   89.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TePb
_chemical_formula_sum   'Zr2 Te1 Pb1'
_cell_volume   94.0
_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  0.0  0.57  0.8  1.0
  Zr  Zr3  1  0.52  0.0  0.84  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.0  0.0  0.64  1.0

data_Zr2TePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.26
_cell_angle_beta   60.52
_cell_angle_gamma   60.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TePb
_chemical_formula_sum   'Zr2 Te1 Pb1'
_cell_volume   94.0
_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  0.32  0.52  0.16  1.0
  Zr  Zr1  1  0.8  0.0  0.77  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.64  0.0  0.36  1.0

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