data_[Cs1Sm1B3H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sm  1.1700  1.8500  1.2290
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.9100]
_cell_length_b [5.9100]
_cell_length_c [5.7562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [CsSm(BH4)3]
_chemical_formula_sum '[Cs1 Sm1 B3 H12]'
_cell_volume [201.0563]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1
  Sm  Sm1  1  0.5000  0.5000  0.0000  1
  B  B2  2  0.0000  0.5000  0.9659  1
  B  B3  1  0.5000  0.5000  0.5000  1
  H  H4  4  0.0000  0.3270  0.8522  1
  H  H5  4  0.1487  0.5000  0.1155  1
  H  H6  4  0.3277  0.5000  0.3792  1
]