data_Fe2HgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   3.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2HgSe
_chemical_formula_sum   'Fe2 Hg1 Se1'
_cell_volume   64.68
_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  0.56  0.59  0.62  1.0
  Fe  Fe1  1  0.56  0.41  0.62  1.0
  Hg  Hg2  1  0.13  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Fe2HgSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.25
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Fe2HgSe
_chemical_formula_sum   'Fe2 Hg1 Se1'
_cell_volume   64.69
_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  2  0.62  0.41  0.56  1.0
  Hg  Hg1  1  0.0  0.0  0.13  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

Fe Fe Hg Se
Fe Fe Hg Se 0 1 o o o 2 3 o o o 