data_[K4Be4Ir4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Be  1.5700  1.0500  0.5900
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8519]
_cell_length_b [14.6919]
_cell_length_c [9.6693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KBeIrSe3]
_chemical_formula_sum '[K4 Be4 Ir4 Se12]'
_cell_volume [547.2032]
_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
[
  K  K0  4  0.0000  0.2511  0.7500  1
  Be  Be1  4  0.0000  0.0295  0.2500  1
  Ir  Ir2  4  0.0000  0.5000  0.0000  1
  Se  Se3  8  0.0000  0.1080  0.0536  1
  Se  Se4  4  0.0000  0.4377  0.2500  1
]