data_[Ca12Ac4Rh8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.0308]
_cell_length_b [14.1322]
_cell_length_c [7.3744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca3AcRh2]
_chemical_formula_sum '[Ca12 Ac4 Rh8]'
_cell_volume [732.7297]
_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  8  0.0000  0.2430  0.2500  1
  Ca  Ca1  4  0.0000  0.5000  0.2500  1
  Ac  Ac2  4  0.0000  0.0000  0.0000  1
  Rh  Rh3  8  0.2327  0.3700  0.5000  1
]