data_[Mg4Cu4Ru4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4978]
_cell_length_b [11.9738]
_cell_length_c [8.9451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgCuRuS3]
_chemical_formula_sum '[Mg4 Cu4 Ru4 S12]'
_cell_volume [374.6418]
_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  0.0000  0.2491  0.7500  1
  Cu  Cu1  4  0.0000  0.4588  0.2500  1
  Ru  Ru2  4  0.0000  0.0000  0.0000  1
  S  S3  8  0.0000  0.3588  0.0403  1
  S  S4  4  0.0000  0.0884  0.2500  1
]