data_[Gd2Lu6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Lu  1.2700  1.7500  1.0010
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8990]
_cell_length_b [3.8991]
_cell_length_c [11.1429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Gd(LuS2)3]
_chemical_formula_sum '[Gd2 Lu6 S12]'
_cell_volume [447.8838]
_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
[
  Gd  Gd0  2  0.4531  0.7500  0.8063  1.0
  Lu  Lu1  2  0.0622  0.7500  0.6672  1.0
  Lu  Lu2  2  0.1813  0.2500  0.0016  1.0
  Lu  Lu3  2  0.3393  0.7500  0.4144  1.0
  S  S4  2  0.0229  0.7500  0.8877  1.0
  S  S5  2  0.1046  0.7500  0.4396  1.0
  S  S6  2  0.2385  0.2500  0.7736  1.0
  S  S7  2  0.3047  0.2500  0.2508  1.0
  S  S8  2  0.3845  0.7500  0.0365  1.0
  S  S9  2  0.4183  0.2500  0.5945  1.0
]