data_MnHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   37.18
_cell_angle_beta   37.18
_cell_angle_gamma   37.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgB2
_chemical_formula_sum   'Mn1 Hg1 B2'
_cell_volume   52.74
_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  Hg2  1  0.0  0.0  0.59  1.0
  B  B0  1  0.0  0.0  0.26  1.0
  B  B1  1  0.0  0.0  0.92  1.0

data_MnHgB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   3.47
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   111.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnHgB2
_chemical_formula_sum   'Mn2 Hg2 B4'
_cell_volume   105.49
_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  0.41  1.0
  B  B2  2  0.0  0.0  0.08  1.0
  B  B3  2  0.0  0.0  0.74  1.0

Mn Hg B B