data_MnFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Hg
_chemical_formula_sum   'Mn1 Fe2 Hg1'
_cell_volume   58.09
_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
  Mn  Mn3  1  0.0  0.0  0.02  1.0
  Fe  Fe0  1  0.51  0.51  0.07  1.0
  Fe  Fe1  1  0.0  0.0  0.3  1.0
  Hg  Hg2  1  0.51  0.51  0.16  1.0

data_MnFe2Hg
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   MnFe2Hg
_chemical_formula_sum   'Mn1 Fe2 Hg1'
_cell_volume   58.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Mn  Mn0  1  0.0  0.0  0.02  1.0
  Fe  Fe1  1  0.0  0.0  0.3  1.0
  Fe  Fe2  1  0.5  0.5  0.07  1.0
  Hg  Hg3  1  0.5  0.5  0.16  1.0

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