data_[Ca12Sm4As12]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.9773]
_cell_length_b [8.9773]
_cell_length_c [8.9773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Ca3SmAs3]
_chemical_formula_sum '[Ca12 Sm4 As12]'
_cell_volume [723.5005]
_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  0.0643  0.4357  0.5643  1
  Ca  Ca1  4  0.1801  0.1801  0.1801  1
  Ca  Ca2  4  0.1842  0.8158  0.3158  1
  Sm  Sm3  4  0.0637  0.5637  0.9363  1
  As  As4  12  0.0004  0.7531  0.6291  1
]