data_HgBAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.43
_cell_length_c   3.32
_cell_angle_alpha   82.57
_cell_angle_beta   68.69
_cell_angle_gamma   28.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBAs
_chemical_formula_sum   'Hg1 B1 As1'
_cell_volume   59.29
_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  0.66  0.87  0.83  1.0
  B  B1  1  0.66  0.87  0.97  1.0
  As  As0  1  0.66  0.87  0.62  1.0

data_HgBAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.32
_cell_length_b   12.42
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   120.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgBAs
_chemical_formula_sum   'Hg2 B2 As2'
_cell_volume   118.58
_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  0.16  0.5  0.49  1.0
  B  B1  2  0.16  0.5  0.63  1.0
  As  As2  2  0.16  0.5  0.29  1.0

Hg B As