data_MnNiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   2.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiHg
_chemical_formula_sum   'Mn1 Ni1 Hg1'
_cell_volume   42.79
_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  0.13  0.23  0.0  1.0
  Hg  Hg0  1  1.0  0.46  0.36  1.0

data_MnNiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.27
_cell_length_c   4.27
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiHg
_chemical_formula_sum   'Mn1 Ni1 Hg1'
_cell_volume   42.79
_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  0.0  0.13  0.23  1.0
  Hg  Hg2  1  0.36  1.0  0.46  1.0

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