data_[Ca2Sm4Zn16]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.8751]
_cell_length_b [6.0389]
_cell_length_c [15.0457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca(SmZn4)2]
_chemical_formula_sum '[Ca2 Sm4 Zn16]'
_cell_volume [442.9529]
_cell_formula_units_Z [2]
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  0.0000  0.5000  0.5000  1
  Sm  Sm1  4  0.0000  0.0000  0.3078  1
  Zn  Zn2  8  0.0000  0.2252  0.1238  1
  Zn  Zn3  4  0.0000  0.5000  0.3023  1
  Zn  Zn4  4  0.2475  0.5000  0.0000  1
]