data_CrHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   5.03
_cell_angle_alpha   100.05
_cell_angle_beta   100.05
_cell_angle_gamma   34.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Ir
_chemical_formula_sum   'Cr1 Hg2 Ir1'
_cell_volume   67.98
_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  0.76  0.0  0.22  1.0
  Hg  Hg2  1  0.66  0.0  0.73  1.0
  Ir  Ir3  1  0.21  0.0  0.47  1.0

data_CrHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.9
_cell_length_c   5.03
_cell_angle_alpha   100.05
_cell_angle_beta   90.0
_cell_angle_gamma   107.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Ir
_chemical_formula_sum   'Cr1 Hg2 Ir1'
_cell_volume   67.98
_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  0.24  0.78  1.0
  Hg  Hg2  1  0.0  0.34  0.27  1.0
  Ir  Ir3  1  0.0  0.79  0.53  1.0

Cr Hg Hg Ir