data_TlCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   4.84
_cell_angle_alpha   112.23
_cell_angle_beta   112.23
_cell_angle_gamma   32.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Hg
_chemical_formula_sum   'Tl1 Cr2 Hg1'
_cell_volume   77.44
_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  0.43  0.0  0.45  1.0
  Cr  Cr0  1  0.35  0.0  0.1  1.0
  Cr  Cr1  1  0.46  0.0  0.04  1.0
  Hg  Hg2  1  0.39  0.0  0.08  1.0

data_TlCr2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.84
_cell_length_c   5.72
_cell_angle_alpha   112.23
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2Hg
_chemical_formula_sum   'Tl1 Cr2 Hg1'
_cell_volume   77.44
_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  0.0  0.45  0.43  1.0
  Cr  Cr1  1  0.0  0.04  0.46  1.0
  Cr  Cr2  1  0.0  0.1  0.35  1.0
  Hg  Hg3  1  0.0  0.08  0.39  1.0

Tl Cr Cr Hg
Tl Cr Cr Hg 0 3 o o o 0 1 o o o 1 3 o o o 2 3 o o o 