data_Fe2CoHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   131.91
_cell_angle_beta   131.91
_cell_angle_gamma   70.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CoHg
_chemical_formula_sum   'Fe2 Co1 Hg1'
_cell_volume   51.15
_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  Fe1  1  0.0  0.85  0.86  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.0  0.72  1.0
  Hg  Hg3  1  0.85  0.0  0.86  1.0

data_Fe2CoHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   4.55
_cell_angle_alpha   114.05
_cell_angle_beta   114.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CoHg
_chemical_formula_sum   'Fe2 Co1 Hg1'
_cell_volume   51.15
_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  0.0  1.0
  Fe  Fe1  1  0.01  0.86  0.01  1.0
  Co  Co2  1  0.72  0.72  0.72  1.0
  Hg  Hg3  1  0.86  0.01  0.01  1.0

Fe Fe Co Hg
Fe Fe Co Hg 0 1 o + + 0 2 o + o 1 3 - o - 1 2 o o - 2 3 - o o 