data_[Ba8Mg4Sb4Se20]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3348]
_cell_length_b [19.1059]
_cell_length_c [13.3343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2MgSbSe5]
_chemical_formula_sum '[Ba8 Mg4 Sb4 Se20]'
_cell_volume [1104.3414]
_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  0.0987  0.6750  1.0
  Ba  Ba1  4  0.0000  0.1253  0.3019  1.0
  Mg  Mg2  4  0.0000  0.4317  0.4477  1.0
  Sb  Sb3  4  0.0000  0.2216  0.0229  1.0
  Se  Se4  4  0.0000  0.0694  0.0525  1.0
  Se  Se5  4  0.0000  0.2707  0.6656  1.0
  Se  Se6  4  0.0000  0.2980  0.3796  1.0
  Se  Se7  4  0.0000  0.3619  0.9937  1.0
  Se  Se8  4  0.0000  0.4996  0.2850  1.0
]