data_[Ba4Sc4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9543]
_cell_length_b [5.9264]
_cell_length_c [8.4526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaScTe3]
_chemical_formula_sum '[Ba4 Sc4 Te12]'
_cell_volume [780.5150]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  4  0.1359  0.5000  0.3453  1.0
  Sc  Sc1  4  0.1511  0.0000  0.9061  1.0
  Te  Te2  4  0.0401  0.0000  0.1686  1.0
  Te  Te3  4  0.1452  0.0000  0.5703  1.0
  Te  Te4  4  0.1680  0.5000  0.9434  1.0
]