data_[Ca4Sm12Sb8]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4292]
_cell_length_b [4.5068]
_cell_length_c [9.9836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSm3Sb2]
_chemical_formula_sum '[Ca4 Sm12 Sb8]'
_cell_volume [748.2194]
_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  4  0.1094  0.0000  0.1137  1
  Sm  Sm1  4  0.0558  0.0000  0.6765  1
  Sm  Sm2  4  0.1495  0.5000  0.4750  1
  Sm  Sm3  4  0.1899  0.5000  0.8879  1
  Sb  Sb4  4  0.0055  0.5000  0.8366  1
  Sb  Sb5  4  0.2454  0.0000  0.7175  1
]