data_[Ba2Sc2Re4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.4283]
_cell_length_b [4.7013]
_cell_length_c [10.0990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [BaScRe2]
_chemical_formula_sum '[Ba2 Sc2 Re4]'
_cell_volume [162.7714]
_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  0.0000  0.5000  0.5000  1
  Sc  Sc1  2  0.0000  0.5000  0.0000  1
  Re  Re2  4  0.0000  0.0000  0.2171  1
]