data_[Ca6Pr6Ho6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Ho  1.2300  1.7500  1.0410
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6689]
_cell_length_b [3.6689]
_cell_length_c [55.3102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaPrHo]
_chemical_formula_sum '[Ca6 Pr6 Ho6]'
_cell_volume [644.7694]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1965  1.0
  Pr  Pr1  6  0.0000  0.0000  0.0774  1.0
  Ho  Ho2  6  0.0000  0.0000  0.3594  1.0
]