data_CrHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   152.75
_cell_angle_beta   132.41
_cell_angle_gamma   55.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Ir
_chemical_formula_sum   'Cr1 Hg2 Ir1'
_cell_volume   72.17
_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  0.66  1.0
  Hg  Hg1  1  0.0  0.42  0.99  1.0
  Hg  Hg2  1  0.0  0.0  0.83  1.0
  Ir  Ir3  1  0.0  0.42  0.4  1.0

data_CrHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.83
_cell_length_c   5.99
_cell_angle_alpha   113.79
_cell_angle_beta   103.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Ir
_chemical_formula_sum   'Cr1 Hg2 Ir1'
_cell_volume   72.17
_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  0.34  0.34  0.34  1.0
  Hg  Hg1  1  0.01  0.43  0.43  1.0
  Hg  Hg2  1  0.17  0.17  0.17  1.0
  Ir  Ir3  1  0.6  0.01  0.01  1.0

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