data_[Ca2Sc6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.4916]
_cell_length_b [4.1767]
_cell_length_c [12.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca(ScTe2)3]
_chemical_formula_sum '[Ca2 Sc6 Te12]'
_cell_volume [607.5637]
_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  0.2836  0.2500  0.9435  1.0
  Sc  Sc1  2  0.0969  0.7500  0.1667  1.0
  Sc  Sc2  2  0.1564  0.2500  0.5647  1.0
  Sc  Sc3  2  0.4753  0.7500  0.7199  1.0
  Te  Te4  2  0.0599  0.7500  0.3881  1.0
  Te  Te5  2  0.0839  0.7500  0.9305  1.0
  Te  Te6  2  0.2466  0.7500  0.7366  1.0
  Te  Te7  2  0.2723  0.2500  0.2333  1.0
  Te  Te8  2  0.3820  0.2500  0.5506  1.0
  Te  Te9  2  0.4669  0.7500  0.1041  1.0
]