data_Mn2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86
_cell_length_b   8.86
_cell_length_c   8.86
_cell_angle_alpha   17.39
_cell_angle_beta   17.39
_cell_angle_gamma   17.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NiHg
_chemical_formula_sum   'Mn2 Ni1 Hg1'
_cell_volume   54.18
_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  0.36  1.0
  Mn  Mn2  1  0.0  0.0  0.8  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.08  1.0

data_Mn2NiHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   2.68
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   100.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2NiHg
_chemical_formula_sum   'Mn4 Ni2 Hg2'
_cell_volume   108.36
_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  0.2  1.0
  Mn  Mn1  2  0.0  0.0  0.64  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.92  1.0

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