data_CrHgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHgB
_chemical_formula_sum   'Cr1 Hg1 B1'
_cell_volume   42.02
_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
  Cr  Cr1  1  0.0  0.9  0.02  1.0
  Hg  Hg2  1  0.64  0.95  0.17  1.0
  B  B0  1  0.0  0.0  0.32  1.0

data_CrHgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHgB
_chemical_formula_sum   'Cr1 Hg1 B1'
_cell_volume   42.02
_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
  Cr  Cr0  1  0.0  0.9  0.02  1.0
  Hg  Hg1  1  0.64  0.95  0.17  1.0
  B  B2  1  0.0  0.0  0.32  1.0

Cr Hg B
Cr Hg B 0 2 o + o 0 1 - o o 1 2 + + o 