data_FeSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSn2Hg
_chemical_formula_sum   'Fe1 Sn2 Hg1'
_cell_volume   84.69
_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
  Fe  Fe0  1  0.0  0.0  0.42  1.0
  Sn  Sn2  1  0.0  0.0  0.03  1.0
  Sn  Sn3  1  0.19  0.0  0.93  1.0
  Hg  Hg1  1  0.19  0.0  0.63  1.0

data_FeSn2Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   FeSn2Hg
_chemical_formula_sum   'Fe1 Sn2 Hg1'
_cell_volume   84.7
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Fe  Fe0  1  0.0  0.0  0.42  1.0
  Sn  Sn1  1  0.0  0.0  0.03  1.0
  Sn  Sn2  1  0.19  0.0  0.93  1.0
  Hg  Hg3  1  0.19  0.0  0.63  1.0

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