data_[La2Gd2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Gd  1.2000  1.8000  1.0750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.1088]
_cell_length_b [4.1927]
_cell_length_c [18.3719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaGdSe3]
_chemical_formula_sum '[La2 Gd2 Se6]'
_cell_volume [1163.7992]
_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
[
  La  La0  2  0.4570  0.5000  0.4759  1
  Gd  Gd1  2  0.1797  0.5000  0.5245  1
  Se  Se2  2  0.0638  0.5000  0.4086  1
  Se  Se3  2  0.0849  0.0000  0.5921  1
  Se  Se4  2  0.3143  0.0000  0.4989  1
]