data_[K3Ba1Re2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Re  1.9000  1.3500  0.7125
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4428]
_cell_length_b [6.4428]
_cell_length_c [8.0916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3Ba(ReO4)2]
_chemical_formula_sum '[K3 Ba1 Re2 O8]'
_cell_volume [290.8778]
_cell_formula_units_Z [1]
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
[
  K  K0  2  0.3333  0.6667  0.6695  1
  K  K1  1  0.0000  0.0000  0.0000  1
  Ba  Ba2  1  0.0000  0.0000  0.5000  1
  Re  Re3  2  0.3333  0.6667  0.2022  1
  O  O4  6  0.1820  0.3640  0.2943  1
  O  O5  2  0.3333  0.6667  0.9808  1
]