data_CrHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   129.73
_cell_angle_beta   129.73
_cell_angle_gamma   73.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Ir
_chemical_formula_sum   'Cr1 Hg2 Ir1'
_cell_volume   67.88
_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  0.08  0.0  0.96  1.0
  Hg  Hg2  1  0.0  0.0  0.92  1.0
  Ir  Ir3  1  0.0  0.08  0.96  1.0

data_CrHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   4.9
_cell_angle_alpha   115.14
_cell_angle_beta   115.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Ir
_chemical_formula_sum   'Cr1 Hg2 Ir1'
_cell_volume   67.88
_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  0.04  0.0  0.12  1.0
  Hg  Hg2  1  0.08  0.0  0.08  1.0
  Ir  Ir3  1  0.12  0.08  0.12  1.0

Cr Hg Hg Ir