data_[Gd12Cu4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.1665]
_cell_length_b [7.8274]
_cell_length_c [16.9383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Gd3CuSe6]
_chemical_formula_sum '[Gd12 Cu4 Se24]'
_cell_volume [950.1598]
_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
[
  Gd  Gd0  8  0.2616  0.0600  0.5895  1
  Gd  Gd1  4  0.2389  0.0574  0.2500  1
  Cu  Cu2  4  0.0951  0.7500  0.0000  1
  Se  Se3  8  0.1182  0.0874  0.0810  1
  Se  Se4  8  0.4277  0.7473  0.1747  1
  Se  Se5  4  0.1170  0.0994  0.7500  1
  Se  Se6  4  0.4310  0.7500  0.0000  1
]