data_HgB2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   151.45
_cell_angle_beta   151.45
_cell_angle_gamma   40.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Pt
_chemical_formula_sum   'Hg1 B2 Pt1'
_cell_volume   60.15
_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
  Hg  Hg2  1  0.58  0.0  0.01  1.0
  B  B0  1  0.0  0.58  0.01  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.01  1.0

data_HgB2Pt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   110.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgB2Pt
_chemical_formula_sum   'Hg2 B4 Pt2'
_cell_volume   120.31
_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
  Hg  Hg0  2  0.01  0.0  0.42  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  B  B2  2  0.42  0.0  0.42  1.0
  Pt  Pt3  2  0.01  0.0  0.01  1.0

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