data_[Ba2Mg2Si2Se8]
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
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4010]
_cell_length_b [7.2285]
_cell_length_c [8.7892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaMgSiSe4]
_chemical_formula_sum '[Ba2 Mg2 Si2 Se8]'
_cell_volume [392.2939]
_cell_formula_units_Z [2]
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  2  0.2330  0.2500  0.0604  1.0
  Mg  Mg1  2  0.1667  0.2500  0.5153  1.0
  Si  Si2  2  0.2227  0.7500  0.3160  1.0
  Se  Se3  4  0.0269  0.0096  0.7124  1.0
  Se  Se4  2  0.3354  0.7500  0.0917  1.0
  Se  Se5  2  0.4656  0.7500  0.5543  1.0
]