data_[K1Ba1Cr2]
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
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6124]
_cell_length_b [3.6124]
_cell_length_c [10.0984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [KBaCr2]
_chemical_formula_sum '[K1 Ba1 Cr2]'
_cell_volume [131.7790]
_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  0.4313  1
  Ba  Ba1  1  0.5000  0.5000  0.8317  1
  Cr  Cr2  1  0.0000  0.0000  0.0862  1
  Cr  Cr3  1  0.5000  0.5000  0.1509  1
]