data_[Be4Pd4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [3.4103]
_cell_length_b [5.9736]
_cell_length_c [9.0129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BePdS]
_chemical_formula_sum '[Be4 Pd4 S4]'
_cell_volume [181.3394]
_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
[
  Be  Be0  4  0.2794  0.4319  0.6404  1
  Pd  Pd1  4  0.1935  0.0119  0.4532  1
  S  S2  4  0.3173  0.1032  0.7109  1
]