data_[Ca1Sm8]
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
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.3234]
_cell_length_b [6.3234]
_cell_length_c [8.9302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [CaSm8]
_chemical_formula_sum '[Ca1 Sm8]'
_cell_volume [309.2382]
_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
  Sm  Sm1  6  0.0000  0.3382  0.6629  1
  Sm  Sm2  2  0.3333  0.6667  0.0000  1
]