data_CoHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   4.59
_cell_angle_alpha   90.85
_cell_angle_beta   90.85
_cell_angle_gamma   47.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHgB2
_chemical_formula_sum   'Co1 Hg1 B2'
_cell_volume   49.04
_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
  Co  Co2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.44  0.0  0.29  1.0
  B  B0  1  0.82  0.0  0.57  1.0
  B  B1  1  0.06  0.0  0.01  1.0

data_CoHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.8
_cell_length_c   4.59
_cell_angle_alpha   90.85
_cell_angle_beta   90.0
_cell_angle_gamma   113.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHgB2
_chemical_formula_sum   'Co1 Hg1 B2'
_cell_volume   49.04
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.56  0.71  1.0
  B  B2  1  0.0  0.18  0.43  1.0
  B  B3  1  0.0  0.94  0.99  1.0

Co Hg B B