data_CaSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   5.48
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   91.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn2Hg
_chemical_formula_sum   'Ca1 Sn2 Hg1'
_cell_volume   111.34
_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  0.76  0.0  0.07  1.0
  Sn  Sn2  1  0.24  0.0  0.13  1.0
  Sn  Sn3  1  0.83  0.74  0.32  1.0
  Hg  Hg1  1  0.1  0.74  0.22  1.0

data_CaSn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.48
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   91.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn2Hg
_chemical_formula_sum   'Ca1 Sn2 Hg1'
_cell_volume   111.34
_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  0.76  0.0  0.07  1.0
  Sn  Sn1  1  0.24  0.0  0.13  1.0
  Sn  Sn2  1  0.83  0.74  0.32  1.0
  Hg  Hg3  1  0.1  0.74  0.22  1.0

Ca Sn Sn Hg