data_[Ca1Sm6Ho6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Ho  1.2300  1.7500  1.0410
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [6.7597]
_cell_length_b [6.7597]
_cell_length_c [11.3761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ca(SmHo)6]
_chemical_formula_sum '[Ca1 Sm6 Ho6]'
_cell_volume [450.1737]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1
  Sm  Sm1  2  0.0000  0.0000  0.3475  1
  Sm  Sm2  2  0.3333  0.6667  0.0000  1
  Sm  Sm3  2  0.3333  0.6667  0.5000  1
  Ho  Ho4  6  0.0000  0.5000  0.2486  1
]