data_[Ba8Mg4Sc4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5716]
_cell_length_b [20.0519]
_cell_length_c [14.0277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2MgScTe5]
_chemical_formula_sum '[Ba8 Mg4 Sc4 Te20]'
_cell_volume [1285.9073]
_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  0.0000  0.1145  0.6903  1.0
  Ba  Ba1  4  0.0000  0.1283  0.3118  1.0
  Mg  Mg2  4  0.0000  0.4371  0.4438  1.0
  Sc  Sc3  4  0.0000  0.2072  0.0163  1.0
  Te  Te4  4  0.0000  0.0618  0.0566  1.0
  Te  Te5  4  0.0000  0.2893  0.6535  1.0
  Te  Te6  4  0.0000  0.3021  0.3729  1.0
  Te  Te7  4  0.0000  0.3512  0.0059  1.0
  Te  Te8  4  0.0000  0.4976  0.7729  1.0
]