data_CdSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   131.83
_cell_angle_beta   131.83
_cell_angle_gamma   70.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSn2Hg
_chemical_formula_sum   'Cd1 Sn2 Hg1'
_cell_volume   104.11
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.71  1.0
  Sn  Sn3  1  0.0  0.35  0.35  1.0
  Hg  Hg1  1  0.35  0.0  0.35  1.0

data_CdSn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.76
_cell_angle_alpha   114.09
_cell_angle_beta   114.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSn2Hg
_chemical_formula_sum   'Cd1 Sn2 Hg1'
_cell_volume   104.11
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.35  0.0  1.0
  Sn  Sn2  1  0.71  0.71  0.71  1.0
  Hg  Hg3  1  0.35  0.0  0.0  1.0

Cd Sn Sn Hg
Cd Sn Sn Hg 0 2 o o o 0 1 o o - 0 3 o o o 