data_[Ba8Dy4Mg4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Dy  1.2200  1.7500  1.1310
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3992]
_cell_length_b [18.5973]
_cell_length_c [13.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2DyMgSe5]
_chemical_formula_sum '[Ba8 Dy4 Mg4 Se20]'
_cell_volume [1088.3466]
_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  0.1102  0.6862  1.0
  Ba  Ba1  4  0.0000  0.1294  0.3127  1.0
  Dy  Dy2  4  0.0000  0.2088  0.0145  1.0
  Mg  Mg3  4  0.0000  0.4470  0.4496  1.0
  Se  Se4  4  0.0000  0.0545  0.0515  1.0
  Se  Se5  4  0.0000  0.2895  0.6562  1.0
  Se  Se6  4  0.0000  0.3109  0.3724  1.0
  Se  Se7  4  0.0000  0.3594  0.0042  1.0
  Se  Se8  4  0.0000  0.4959  0.7766  1.0
]