data_Cr4Hg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.37
_cell_length_b   12.37
_cell_length_c   12.37
_cell_angle_alpha   165.95
_cell_angle_beta   165.95
_cell_angle_gamma   19.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4Hg3
_chemical_formula_sum   'Cr4 Hg3'
_cell_volume   111.63
_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  0.0  0.93  1.0
  Cr  Cr1  1  0.0  0.0  0.24  1.0
  Cr  Cr2  1  0.0  0.0  0.13  1.0
  Cr  Cr3  1  0.0  0.0  0.44  1.0
  Hg  Hg4  1  0.0  0.0  0.0  1.0
  Hg  Hg5  1  0.0  0.0  0.28  1.0
  Hg  Hg6  1  0.0  0.0  0.09  1.0

data_Cr4Hg3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   99.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr4Hg3
_chemical_formula_sum   'Cr8 Hg6'
_cell_volume   223.25
_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
  Cr  Cr0  2  0.0  0.0  0.07  1.0
  Cr  Cr1  2  0.0  0.0  0.56  1.0
  Cr  Cr2  2  0.0  0.0  0.76  1.0
  Cr  Cr3  2  0.0  0.0  0.87  1.0
  Hg  Hg4  2  0.0  0.0  0.0  1.0
  Hg  Hg5  2  0.0  0.0  0.72  1.0
  Hg  Hg6  2  0.0  0.0  0.91  1.0

Cr Cr Cr Cr Hg Hg Hg
Cr Cr Cr Cr Hg Hg Hg 0 4 o o + 1 5 o o o 2 6 o o o 3 5 o o o 