data_[Ca6Sm4Mg2Te12]
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
  Mg  1.3100  1.5000  0.8600
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7213]
_cell_length_b [13.3699]
_cell_length_c [7.6751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Sm2MgTe6]
_chemical_formula_sum '[Ca6 Sm4 Mg2 Te12]'
_cell_volume [746.2251]
_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  0.1713  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  4  0.0000  0.3350  0.0000  1.0
  Mg  Mg3  2  0.0000  0.0000  0.0000  1.0
  Te  Te4  8  0.2405  0.1605  0.2418  1.0
  Te  Te5  4  0.2376  0.0000  0.7559  1.0
]