data_[Ba2Na2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  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 [4.4731]
_cell_length_b [13.1466]
_cell_length_c [5.6654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaNaCuSe3]
_chemical_formula_sum '[Ba2 Na2 Cu2 Se6]'
_cell_volume [327.3953]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1.0
  Na  Na1  2  0.1160  0.7500  0.5495  1.0
  Cu  Cu2  2  0.4467  0.7500  0.1584  1.0
  Se  Se3  4  0.4048  0.0790  0.5976  1.0
  Se  Se4  2  0.0943  0.2500  0.9918  1.0
]