data_[Ca4Ce6Sm2Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Sm  1.1700  1.8500  1.2290
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7046]
_cell_length_b [13.3521]
_cell_length_c [7.9119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Ce3SmTe6]
_chemical_formula_sum '[Ca4 Ce6 Sm2 Te12]'
_cell_volume [769.4329]
_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  4  0.0000  0.3328  0.0000  1.0
  Ce  Ce1  4  0.0000  0.1667  0.5000  1.0
  Ce  Ce2  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm3  2  0.0000  0.0000  0.0000  1.0
  Te  Te4  8  0.2483  0.1671  0.2428  1.0
  Te  Te5  4  0.2468  0.5000  0.2429  1.0
]