data_MnNiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   153.03
_cell_angle_beta   153.03
_cell_angle_gamma   38.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiHg
_chemical_formula_sum   'Mn1 Ni1 Hg1'
_cell_volume   43.13
_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  0.72  1.0
  Ni  Ni2  1  0.0  0.0  0.5  1.0
  Hg  Hg0  1  0.0  0.0  0.22  1.0

data_MnNiHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   109.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnNiHg
_chemical_formula_sum   'Mn2 Ni2 Hg2'
_cell_volume   86.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.28  1.0
  Ni  Ni1  2  0.0  0.0  0.5  1.0
  Hg  Hg2  2  0.0  0.0  0.78  1.0

Mn Ni Hg
Mn Ni Hg 0 1 o o o 1 2 o o o 