data_TlHgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   146.93
_cell_angle_beta   121.74
_cell_angle_gamma   68.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgAs
_chemical_formula_sum   'Tl1 Hg1 As1'
_cell_volume   78.14
_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  Tl2  1  0.0  0.0  0.09  1.0
  Hg  Hg1  1  0.0  0.0  0.17  1.0
  As  As0  1  0.0  0.0  0.07  1.0

data_TlHgAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.4
_cell_length_c   5.55
_cell_angle_alpha   119.13
_cell_angle_beta   106.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgAs
_chemical_formula_sum   'Tl1 Hg1 As1'
_cell_volume   78.14
_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  0.91  0.91  0.91  1.0
  Hg  Hg1  1  0.83  0.83  0.83  1.0
  As  As2  1  0.93  0.93  0.93  1.0

Tl Hg As