data_[Ba8Mg4Zr4Se20]
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
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2349]
_cell_length_b [18.6867]
_cell_length_c [13.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2MgZrSe5]
_chemical_formula_sum '[Ba8 Mg4 Zr4 Se20]'
_cell_volume [1063.9827]
_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  0.1078  0.6826  1.0
  Ba  Ba1  4  0.0000  0.1283  0.3072  1.0
  Mg  Mg2  4  0.0000  0.4403  0.4482  1.0
  Zr  Zr3  4  0.0000  0.2125  0.0179  1.0
  Se  Se4  4  0.0000  0.0657  0.0548  1.0
  Se  Se5  4  0.0000  0.2826  0.6509  1.0
  Se  Se6  4  0.0000  0.3039  0.3806  1.0
  Se  Se7  4  0.0000  0.3525  0.0005  1.0
  Se  Se8  4  0.0000  0.4995  0.7813  1.0
]