data_[K4Be4In4S12]
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
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7152]
_cell_length_b [14.0751]
_cell_length_c [10.4418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KBeInS3]
_chemical_formula_sum '[K4 Be4 In4 S12]'
_cell_volume [546.0181]
_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  0.2386  0.2500  1
  Be  Be1  4  0.0000  0.0345  0.7500  1
  In  In2  4  0.0000  0.5000  0.0000  1
  S  S3  8  0.0000  0.1153  0.5781  1
  S  S4  4  0.0000  0.4459  0.7500  1
]