data_MnHg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67
_cell_length_b   9.67
_cell_length_c   9.67
_cell_angle_alpha   20.57
_cell_angle_beta   20.57
_cell_angle_gamma   20.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHg2Bi
_chemical_formula_sum   'Mn1 Hg2 Bi1'
_cell_volume   97.71
_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  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.96  1.0
  Hg  Hg2  1  0.0  0.0  0.43  1.0
  Bi  Bi0  1  0.0  0.0  0.19  1.0

data_MnHg2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   3.45
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   101.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnHg2Bi
_chemical_formula_sum   'Mn2 Hg4 Bi2'
_cell_volume   195.43
_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  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.04  1.0
  Hg  Hg2  2  0.0  0.0  0.57  1.0
  Bi  Bi3  2  0.0  0.0  0.81  1.0

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