data_Cr4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   140.88
_cell_angle_beta   140.88
_cell_angle_gamma   56.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4Hg
_chemical_formula_sum   'Cr4 Hg1'
_cell_volume   72.92
_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  0.91  0.0  0.51  1.0
  Cr  Cr1  1  0.0  0.0  0.81  1.0
  Cr  Cr2  1  0.0  0.0  0.22  1.0
  Cr  Cr3  1  0.0  0.91  0.51  1.0
  Hg  Hg4  1  0.0  0.0  0.0  1.0

data_Cr4Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   118.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr4Hg
_chemical_formula_sum   'Cr8 Hg2'
_cell_volume   145.83
_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  4  0.45  0.45  0.4  1.0
  Cr  Cr1  2  0.0  0.0  0.19  1.0
  Cr  Cr2  2  0.0  0.0  0.78  1.0
  Hg  Hg3  2  0.0  0.0  0.0  1.0

Cr Cr Cr Cr Hg
Cr Cr Cr Cr Hg 0 3 + - o 1 4 o o + 2 4 o o o 