data_Tl(HgP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   128.83
_cell_angle_beta   128.83
_cell_angle_gamma   75.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl(HgP)2
_chemical_formula_sum   'Tl1 Hg2 P2'
_cell_volume   121.82
_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  Tl4  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.55  0.34  1.0
  Hg  Hg1  1  0.55  0.0  0.34  1.0
  P  P2  1  0.0  0.0  0.75  1.0
  P  P3  1  0.0  0.0  0.61  1.0

data_Tl(HgP)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   127.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl(HgP)2
_chemical_formula_sum   'Tl2 Hg4 P4'
_cell_volume   243.63
_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  0.0  1.0
  Hg  Hg1  4  0.44  0.22  0.21  1.0
  P  P2  2  0.25  0.0  0.25  1.0
  P  P3  2  0.39  0.0  0.39  1.0

Tl Hg Hg P P
Tl Hg Hg P P 0 3 o o - 1 4 o + o 1 3 o + o 2 4 + o o 2 3 + o o 3 4 o o o 