data_TlHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.14
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   111.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2B
_chemical_formula_sum   'Tl1 Hg2 B1'
_cell_volume   98.53
_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
  Tl  Tl3  1  0.19  0.07  0.94  1.0
  Hg  Hg1  1  0.26  0.07  0.19  1.0
  Hg  Hg2  1  0.06  0.0  0.71  1.0
  B  B0  1  0.26  0.0  0.98  1.0

data_TlHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.4
_cell_length_c   5.81
_cell_angle_alpha   111.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2B
_chemical_formula_sum   'Tl1 Hg2 B1'
_cell_volume   98.53
_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
  Tl  Tl0  1  0.93  0.81  0.06  1.0
  Hg  Hg1  1  0.0  0.94  0.29  1.0
  Hg  Hg2  1  0.93  0.74  0.81  1.0
  B  B3  1  0.0  0.74  0.02  1.0

Tl Hg Hg B
Tl Hg Hg B 0 3 o o o 0 1 o o + 0 2 o o o 1 3 o o - 2 3 o o o 