data_MnHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.96
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   94.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHg2B
_chemical_formula_sum   'Mn1 Hg2 B1'
_cell_volume   68.57
_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  0.42  0.48  0.02  1.0
  Hg  Hg1  1  0.1  0.48  0.39  1.0
  Hg  Hg2  1  0.91  0.0  0.61  1.0
  B  B0  1  0.97  0.0  0.99  1.0

data_MnHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   2.96
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   94.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHg2B
_chemical_formula_sum   'Mn1 Hg2 B1'
_cell_volume   68.57
_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  0.42  0.48  0.02  1.0
  Hg  Hg1  1  0.1  0.48  0.39  1.0
  Hg  Hg2  1  0.91  0.0  0.61  1.0
  B  B3  1  0.97  0.0  0.99  1.0

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