data_Tl2CrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   131.91
_cell_angle_beta   131.91
_cell_angle_gamma   70.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrHg
_chemical_formula_sum   'Tl2 Cr1 Hg1'
_cell_volume   100.3
_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  0.65  1.0
  Tl  Tl3  1  0.0  0.32  0.33  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.32  0.0  0.33  1.0

data_Tl2CrHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.7
_cell_angle_alpha   114.05
_cell_angle_beta   114.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrHg
_chemical_formula_sum   'Tl2 Cr1 Hg1'
_cell_volume   100.3
_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  0.35  0.0  0.35  1.0
  Tl  Tl1  1  0.99  0.32  0.99  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.67  0.0  0.99  1.0

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