data_Zr2TlPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   136.94
_cell_angle_beta   136.94
_cell_angle_gamma   62.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlPb
_chemical_formula_sum   'Zr2 Tl1 Pb1'
_cell_volume   94.83
_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  0.17  0.0  0.52  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.05  1.0
  Pb  Pb0  1  0.0  0.17  0.52  1.0

data_Zr2TlPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   5.91
_cell_angle_alpha   111.53
_cell_angle_beta   111.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlPb
_chemical_formula_sum   'Zr2 Tl1 Pb1'
_cell_volume   94.83
_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
  Zr  Zr1  1  0.48  0.0  0.64  1.0
  Tl  Tl2  1  0.95  0.0  0.95  1.0
  Pb  Pb3  1  0.64  0.17  0.64  1.0

Zr Zr Tl Pb
Zr Zr Tl Pb 0 3 o o o 1 2 o o o 