data_CrHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.45
_cell_angle_alpha   115.72
_cell_angle_beta   115.72
_cell_angle_gamma   32.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHgBr2
_chemical_formula_sum   'Cr1 Hg1 Br2'
_cell_volume   124.78
_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  Cr2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.63  0.0  0.88  1.0
  Br  Br0  1  0.65  0.0  0.86  1.0
  Br  Br1  1  0.62  0.0  0.89  1.0

data_CrHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   6.34
_cell_length_c   6.45
_cell_angle_alpha   115.72
_cell_angle_beta   90.0
_cell_angle_gamma   106.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHgBr2
_chemical_formula_sum   'Cr1 Hg1 Br2'
_cell_volume   124.78
_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
  Hg  Hg1  1  0.0  0.37  0.12  1.0
  Br  Br2  1  0.0  0.35  0.14  1.0
  Br  Br3  1  0.0  0.38  0.11  1.0

Cr Hg Br Br