data_[K2Sc2Be2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Be  1.5700  1.0500  0.5900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7052]
_cell_length_b [3.6915]
_cell_length_c [8.9666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KScBeS3]
_chemical_formula_sum '[K2 Sc2 Be2 S6]'
_cell_volume [269.5293]
_cell_formula_units_Z [2]
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  0.2073  0.7500  0.2350  1
  Sc  Sc1  2  0.3338  0.2500  0.8584  1
  Be  Be2  2  0.0796  0.7500  0.6038  1
  S  S3  2  0.1219  0.7500  0.8459  1
  S  S4  2  0.1770  0.2500  0.5355  1
  S  S5  2  0.4687  0.2500  0.1605  1
]