data_CrHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Br
_chemical_formula_sum   'Cr1 Hg2 Br1'
_cell_volume   100.66
_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  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.07  0.93  1.0
  Hg  Hg3  1  0.07  0.0  0.93  1.0
  Br  Br0  1  0.07  0.07  0.0  1.0

data_CrHg2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrHg2Br
_chemical_formula_sum   'Cr2 Hg4 Br2'
_cell_volume   201.33
_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
  Hg  Hg1  4  0.04  0.04  0.93  1.0
  Br  Br2  2  0.07  0.0  0.0  1.0

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