data_[Ca1Tb15Sm4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Sm  1.1700  1.8500  1.2290
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0718]
_cell_length_b [5.0718]
_cell_length_c [25.3896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaTb15Sm4]
_chemical_formula_sum '[Ca1 Tb15 Sm4]'
_cell_volume [653.0915]
_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
  Tb  Tb1  4  0.0000  0.5000  0.1035  1
  Tb  Tb2  4  0.0000  0.5000  0.3012  1
  Tb  Tb3  2  0.0000  0.5000  0.5000  1
  Tb  Tb4  2  0.5000  0.5000  0.2005  1
  Tb  Tb5  2  0.5000  0.5000  0.4002  1
  Tb  Tb6  1  0.5000  0.5000  0.0000  1
  Sm  Sm7  2  0.0000  0.0000  0.2009  1
  Sm  Sm8  2  0.0000  0.0000  0.4005  1
]