data_Zr2TlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   26.91
_cell_angle_beta   26.91
_cell_angle_gamma   26.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlB
_chemical_formula_sum   'Zr2 Tl1 B1'
_cell_volume   80.48
_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  0.03  1.0
  Zr  Zr3  1  0.0  0.0  0.15  1.0
  Tl  Tl1  1  0.0  0.0  0.99  1.0
  B  B0  1  0.0  0.0  0.93  1.0

data_Zr2TlB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.16
_cell_length_b   3.55
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   105.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TlB
_chemical_formula_sum   'Zr4 Tl2 B2'
_cell_volume   160.96
_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  0.85  1.0
  Zr  Zr1  2  0.0  0.0  0.97  1.0
  Tl  Tl2  2  0.0  0.0  0.01  1.0
  B  B3  2  0.0  0.0  0.07  1.0

Zr Zr Tl B
Zr Zr Tl B 0 2 o o - 0 1 o o o 2 3 o o o 