data_[Ca8Sm6Te16]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5975]
_cell_length_b [12.6360]
_cell_length_c [8.9239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4Sm3Te8]
_chemical_formula_sum '[Ca8 Sm6 Te16]'
_cell_volume [1009.8619]
_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  0.2500  0.2500  0.5000  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm3  4  0.2500  0.2500  0.0000  1.0
  Sm  Sm4  2  0.0000  0.0000  0.5000  1.0
  Te  Te5  4  0.0000  0.2501  0.5000  1.0
  Te  Te6  4  0.0000  0.2524  0.0000  1.0
  Te  Te7  4  0.2468  0.5000  0.0018  1.0
  Te  Te8  4  0.2482  0.0000  0.5003  1.0
]