data_SrFeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFeHg
_chemical_formula_sum   'Sr1 Fe1 Hg1'
_cell_volume   79.58
_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
  Sr  Sr2  1  0.0  0.64  0.2  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.28  0.32  0.0  1.0

data_SrFeHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFeHg
_chemical_formula_sum   'Sr1 Fe1 Hg1'
_cell_volume   79.58
_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
  Sr  Sr0  1  0.2  0.0  0.64  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  -0.0  0.28  0.32  1.0

Sr Fe Hg
Sr Fe Hg 0 1 o + o 1 2 o o o 