data_[Gd2Cu6Se6]
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 [Pmc2_1]
_cell_length_a [19.2313]
_cell_length_b [7.3183]
_cell_length_c [7.1717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Gd(CuSe)3]
_chemical_formula_sum '[Gd2 Cu6 Se6]'
_cell_volume [1009.3382]
_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  0.5000  0.1001  0.3176  1
  Cu  Cu1  4  0.4127  0.4237  0.1710  1
  Cu  Cu2  2  0.5000  0.3187  0.6472  1
  Se  Se3  4  0.3900  0.3040  0.4764  1
  Se  Se4  2  0.5000  0.2587  0.9747  1
]