data_CuHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   124.73
_cell_angle_beta   124.73
_cell_angle_gamma   81.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2B
_chemical_formula_sum   'Cu1 Hg2 B1'
_cell_volume   66.78
_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
  Cu  Cu1  1  0.0  0.0  0.54  1.0
  Hg  Hg2  1  0.0  0.17  0.77  1.0
  Hg  Hg3  1  0.17  0.0  0.77  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CuHg2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   130.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuHg2B
_chemical_formula_sum   'Cu2 Hg4 B2'
_cell_volume   133.56
_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
  Cu  Cu0  2  0.46  0.0  0.46  1.0
  Hg  Hg1  4  0.32  0.09  0.4  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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