data_HgB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   3.32
_cell_angle_alpha   101.52
_cell_angle_beta   101.52
_cell_angle_gamma   32.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2As
_chemical_formula_sum   'Hg1 B2 As1'
_cell_volume   61.47
_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  Hg3  1  0.35  0.0  0.72  1.0
  B  B1  1  0.47  0.0  0.2  1.0
  B  B2  1  0.79  0.0  0.42  1.0
  As  As0  1  0.54  0.0  0.54  1.0

data_HgB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.32
_cell_length_c   5.96
_cell_angle_alpha   101.52
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2As
_chemical_formula_sum   'Hg1 B2 As1'
_cell_volume   61.47
_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  Hg0  1  0.0  0.72  0.35  1.0
  B  B1  1  0.0  0.2  0.47  1.0
  B  B2  1  0.0  0.42  0.79  1.0
  As  As3  1  0.0  0.54  0.54  1.0

Hg B B As
Hg B B As 0 3 o o o 0 1 o o + 1 3 o o o 1 2 o o o 2 3 o o o 