data_[Ba4Cu4Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [8.1562]
_cell_length_b [7.1833]
_cell_length_c [5.7725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BaCuSeO]
_chemical_formula_sum '[Ba4 Cu4 Se4 O4]'
_cell_volume [338.2052]
_cell_formula_units_Z [4]
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  4  0.3353  0.5611  0.2500  1
  Cu  Cu1  4  0.1783  0.0478  0.2500  1
  Se  Se2  4  0.0285  0.2500  0.0000  1
  O  O3  4  0.3780  0.5834  0.7500  1
]