data_CaTlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   5.08
_cell_angle_alpha   112.4
_cell_angle_beta   112.4
_cell_angle_gamma   40.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlHg2
_chemical_formula_sum   'Ca1 Tl1 Hg2'
_cell_volume   110.95
_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  0.94  0.0  0.06  1.0
  Tl  Tl3  1  0.68  0.0  0.42  1.0
  Hg  Hg1  1  0.23  0.0  0.03  1.0
  Hg  Hg2  1  0.38  0.0  0.45  1.0

data_CaTlHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   5.08
_cell_length_c   6.05
_cell_angle_alpha   112.4
_cell_angle_beta   110.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlHg2
_chemical_formula_sum   'Ca1 Tl1 Hg2'
_cell_volume   110.95
_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  0.06  0.94  1.0
  Tl  Tl1  1  0.0  0.42  0.68  1.0
  Hg  Hg2  1  0.0  0.03  0.23  1.0
  Hg  Hg3  1  0.0  0.45  0.38  1.0

Ca Tl Hg Hg