data_Zr2TlBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23
_cell_length_b   10.23
_cell_length_c   10.23
_cell_angle_alpha   18.83
_cell_angle_beta   18.83
_cell_angle_gamma   18.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlBi
_chemical_formula_sum   'Zr2 Tl1 Bi1'
_cell_volume   97.42
_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  0.0  0.58  1.0
  Zr  Zr3  1  0.0  0.0  0.54  1.0
  Tl  Tl1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.06  1.0

data_Zr2TlBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   3.35
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TlBi
_chemical_formula_sum   'Zr4 Tl2 Bi2'
_cell_volume   194.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.42  1.0
  Zr  Zr1  2  0.0  0.0  0.46  1.0
  Tl  Tl2  2  0.0  0.0  0.0  1.0
  Bi  Bi3  2  0.0  0.0  0.94  1.0

Zr Zr Tl Bi
Zr Zr Tl Bi 0 1 o o o 2 3 o o o 