data_TlCuHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   150.33
_cell_angle_beta   150.33
_cell_angle_gamma   42.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuHg
_chemical_formula_sum   'Tl1 Cu1 Hg1'
_cell_volume   66.54
_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  0.83  1.0
  Cu  Cu0  1  0.0  0.0  0.94  1.0
  Hg  Hg1  1  0.0  0.0  0.4  1.0

data_TlCuHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   111.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCuHg
_chemical_formula_sum   'Tl2 Cu2 Hg2'
_cell_volume   133.08
_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
  Tl  Tl0  2  0.0  0.0  0.17  1.0
  Cu  Cu1  2  0.0  0.0  0.06  1.0
  Hg  Hg2  2  0.0  0.0  0.6  1.0

Tl Cu Hg
Tl Cu Hg 0 1 o o o 0 2 + o + 0 2 o + + 0 2 o o + 0 2 o o o 1 2 o o + 1 2 o o o 2 2 + o + 2 2 o + + 