data_CrInHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.05
_cell_length_b   10.05
_cell_length_c   10.05
_cell_angle_alpha   17.88
_cell_angle_beta   17.88
_cell_angle_gamma   17.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrInHg2
_chemical_formula_sum   'Cr1 In1 Hg2'
_cell_volume   83.51
_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  0.0  1.0
  In  In3  1  0.0  0.0  0.83  1.0
  Hg  Hg1  1  0.0  0.0  0.74  1.0
  Hg  Hg2  1  0.0  0.0  0.92  1.0

data_CrInHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   3.12
_cell_length_c   10.05
_cell_angle_alpha   90.0
_cell_angle_beta   100.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrInHg2
_chemical_formula_sum   'Cr2 In2 Hg4'
_cell_volume   167.02
_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  0.0  1.0
  In  In1  2  0.0  0.0  0.17  1.0
  Hg  Hg2  2  0.0  0.0  0.08  1.0
  Hg  Hg3  2  0.0  0.0  0.26  1.0

Cr In Hg Hg
Cr In Hg Hg 0 3 o o - 1 2 o o o 1 3 o o o 