data_Hg2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   136.9
_cell_angle_beta   136.9
_cell_angle_gamma   62.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BIr
_chemical_formula_sum   'Hg2 B1 Ir1'
_cell_volume   66.36
_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  Hg1  1  0.92  0.0  0.24  1.0
  Hg  Hg2  1  0.0  0.92  0.24  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.48  1.0

data_Hg2BIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   121.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2BIr
_chemical_formula_sum   'Hg4 B2 Ir2'
_cell_volume   132.72
_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  4  0.22  0.46  0.69  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.02  0.5  0.52  1.0

Hg Hg B Ir