data_[Mg4Pd4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.5987]
_cell_length_b [6.8790]
_cell_length_c [6.1129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgPdS]
_chemical_formula_sum '[Mg4 Pd4 S4]'
_cell_volume [235.3404]
_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
[
  Mg  Mg0  4  0.2220  0.0450  0.3073  1
  Pd  Pd1  2  0.0000  0.4030  0.0000  1
  Pd  Pd2  2  0.0000  0.8389  0.0000  1
  S  S3  4  0.2440  0.8994  0.6905  1
]