data_FeCu2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.79
_cell_angle_alpha   101.13
_cell_angle_beta   101.13
_cell_angle_gamma   35.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Hg
_chemical_formula_sum   'Fe1 Cu2 Hg1'
_cell_volume   58.32
_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  Fe2  1  0.98  0.0  0.48  1.0
  Cu  Cu0  1  0.84  0.0  0.58  1.0
  Cu  Cu1  1  0.49  0.0  0.51  1.0
  Hg  Hg3  1  0.4  0.0  0.16  1.0

data_FeCu2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.64
_cell_length_c   4.79
_cell_angle_alpha   101.13
_cell_angle_beta   90.0
_cell_angle_gamma   107.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Hg
_chemical_formula_sum   'Fe1 Cu2 Hg1'
_cell_volume   58.32
_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  0.02  0.52  1.0
  Cu  Cu1  1  0.0  0.16  0.42  1.0
  Cu  Cu2  1  0.0  0.51  0.49  1.0
  Hg  Hg3  1  0.0  0.6  0.84  1.0

Fe Cu Cu Hg
Fe Cu Cu Hg 0 1 o o o 1 2 o o o 2 3 o o o 