data_[K1Re3As5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Re  1.9000  1.3500  0.7125
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4380]
_cell_length_b [5.4380]
_cell_length_c [8.2778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [KRe3As5]
_chemical_formula_sum '[K1 Re3 As5]'
_cell_volume [211.9935]
_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  1  0.0000  0.0000  0.0000  1
  Re  Re1  3  0.0000  0.5000  0.5000  1
  As  As2  4  0.3333  0.6667  0.2490  1
  As  As3  1  0.0000  0.0000  0.5000  1
]