data_CaTl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   5.27
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   97.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Hg
_chemical_formula_sum   'Ca1 Tl2 Hg1'
_cell_volume   116.85
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.56  0.63  0.39  1.0
  Tl  Tl3  1  0.38  0.63  0.55  1.0
  Hg  Hg1  1  0.47  0.0  0.97  1.0

data_CaTl2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   5.27
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   97.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Hg
_chemical_formula_sum   'Ca1 Tl2 Hg1'
_cell_volume   116.85
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.38  0.63  0.55  1.0
  Tl  Tl2  1  0.56  0.63  0.39  1.0
  Hg  Hg3  1  0.47  0.0  0.97  1.0

Ca Tl Tl Hg