data_[Ca2Sm6Y4Te12]
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
  Y  1.2200  1.8000  1.0400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3654]
_cell_length_b [4.4133]
_cell_length_c [8.8838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSm3(YTe3)2]
_chemical_formula_sum '[Ca2 Sm6 Y4 Te12]'
_cell_volume [736.4797]
_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  2  0.0000  0.5000  0.0000  1.0
  Sm  Sm1  4  0.1659  0.0000  0.8250  1.0
  Sm  Sm2  2  0.0000  0.5000  0.5000  1.0
  Y  Y3  4  0.1705  0.0000  0.3401  1.0
  Te  Te4  4  0.0032  0.0000  0.2483  1.0
  Te  Te5  4  0.1662  0.5000  0.0852  1.0
  Te  Te6  4  0.1663  0.5000  0.5776  1.0
]