data_[Ba8Y4Tc4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Tc  1.9000  1.3500  0.7417
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4510]
_cell_length_b [10.4510]
_cell_length_c [10.4510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2YTcSe6]
_chemical_formula_sum '[Ba8 Y4 Tc4 Se24]'
_cell_volume [1141.4863]
_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  8  0.2500  0.2500  0.2500  1
  Y  Y1  4  0.0000  0.0000  0.5000  1
  Tc  Tc2  4  0.0000  0.0000  0.0000  1
  Se  Se3  24  0.0000  0.0000  0.2387  1
]