data_[Ba24Mn16Be56Se96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [17.1834]
_cell_length_b [17.1834]
_cell_length_c [14.5468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ba3Mn2Be7Se12]
_chemical_formula_sum '[Ba24 Mn16 Be56 Se96]'
_cell_volume [4295.2379]
_cell_formula_units_Z [8]
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  16  0.1302  0.2500  0.8750  1
  Ba  Ba1  8  0.0000  0.0000  0.2500  1
  Mn  Mn2  16  0.0000  0.2500  0.1250  1
  Be  Be3  32  0.0874  0.1794  0.4407  1
  Be  Be4  16  0.1569  0.1569  0.2500  1
  Be  Be5  8  0.0000  0.0000  0.0000  1
  Se  Se6  32  0.0377  0.1850  0.2940  1
  Se  Se7  32  0.0534  0.1115  0.5659  1
  Se  Se8  32  0.1514  0.2103  0.1006  1
]