data_[Ca4Hg4Rh4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3051]
_cell_length_b [4.5749]
_cell_length_c [5.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaHgRh]
_chemical_formula_sum '[Ca4 Hg4 Rh4]'
_cell_volume [268.3199]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  2  0.0393  0.0000  0.8478  1.0
  Ca  Ca1  2  0.4490  0.0000  0.3621  1.0
  Hg  Hg2  2  0.1528  0.0000  0.3711  1.0
  Hg  Hg3  2  0.2677  0.5000  0.0948  1.0
  Rh  Rh4  2  0.2632  0.5000  0.5999  1.0
  Rh  Rh5  2  0.3242  0.0000  0.8178  1.0
]