data_Zr2TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   148.54
_cell_angle_beta   121.63
_cell_angle_gamma   67.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlBr
_chemical_formula_sum   'Zr2 Tl1 Br1'
_cell_volume   94.41
_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  0.62  0.0  0.32  1.0
  Zr  Zr3  1  0.0  0.92  0.65  1.0
  Tl  Tl1  1  0.0  0.0  0.97  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zr2TlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.84
_cell_length_c   5.99
_cell_angle_alpha   119.19
_cell_angle_beta   105.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlBr
_chemical_formula_sum   'Zr2 Tl1 Br1'
_cell_volume   94.41
_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  0.32  0.69  1.0
  Zr  Zr1  1  0.08  0.73  0.73  1.0
  Tl  Tl2  1  0.0  0.97  0.97  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Zr Tl Br
Zr Zr Tl Br 0 1 + - o 1 3 o + + 1 2 o + o 2 3 o o + 