data_MnNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   2.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi2Hg
_chemical_formula_sum   'Mn1 Ni2 Hg1'
_cell_volume   53.5
_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  Mn1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.35  0.84  0.35  1.0
  Ni  Ni3  1  0.35  0.16  0.35  1.0
  Hg  Hg0  1  0.69  0.0  0.0  1.0

data_MnNi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   107.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi2Hg
_chemical_formula_sum   'Mn1 Ni2 Hg1'
_cell_volume   53.5
_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  Mn0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.35  0.35  0.84  1.0
  Ni  Ni2  1  0.35  0.35  0.16  1.0
  Hg  Hg3  1  0.0  0.69  0.0  1.0

Mn Ni Ni Hg
Mn Ni Ni Hg 0 3 - o o 0 2 o o o 1 2 o + o 1 3 o + o 