data_[Ca2Tb2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  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 [8.2816]
_cell_length_b [4.0081]
_cell_length_c [9.0324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTbCuSe3]
_chemical_formula_sum '[Ca2 Tb2 Cu2 Se6]'
_cell_volume [292.7845]
_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  0.1863  0.2500  0.2458  1.0
  Tb  Tb1  2  0.3250  0.7500  0.8282  1.0
  Cu  Cu2  2  0.0808  0.2500  0.5823  1.0
  Se  Se3  2  0.0882  0.2500  0.8594  1.0
  Se  Se4  2  0.2320  0.7500  0.5073  1.0
  Se  Se5  2  0.4234  0.7500  0.1616  1.0
]