data_[Ca2Gd2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [P2_1/m]
_cell_length_a [7.8831]
_cell_length_b [4.0141]
_cell_length_c [9.5369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaGdCuSe3]
_chemical_formula_sum '[Ca2 Gd2 Cu2 Se6]'
_cell_volume [293.5279]
_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
[
  Ca  Ca0  2  0.2315  0.2500  0.2913  1
  Gd  Gd1  2  0.3062  0.7500  0.8381  1
  Cu  Cu2  2  0.0776  0.2500  0.5863  1
  Se  Se3  2  0.0498  0.2500  0.8374  1
  Se  Se4  2  0.2520  0.7500  0.5312  1
  Se  Se5  2  0.4262  0.7500  0.1530  1
]