data_AlCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   133.88
_cell_angle_beta   133.88
_cell_angle_gamma   67.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrHg2
_chemical_formula_sum   'Al1 Cr1 Hg2'
_cell_volume   76.96
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.08  0.0  0.21  1.0
  Hg  Hg2  1  0.0  0.0  0.43  1.0
  Hg  Hg3  1  0.0  0.08  0.21  1.0

data_AlCrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.32
_cell_angle_alpha   113.06
_cell_angle_beta   113.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrHg2
_chemical_formula_sum   'Al1 Cr1 Hg2'
_cell_volume   76.96
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.79  0.0  0.87  1.0
  Hg  Hg2  1  0.57  0.0  0.57  1.0
  Hg  Hg3  1  0.87  0.08  0.87  1.0

Al Cr Hg Hg
Al Cr Hg Hg 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 