data_[Ba2Cu2Sb2Se6]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9648]
_cell_length_b [4.2069]
_cell_length_c [9.2587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCuSbSe3]
_chemical_formula_sum '[Ba2 Cu2 Sb2 Se6]'
_cell_volume [337.8277]
_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  0.1847  0.2500  0.2475  1.0
  Cu  Cu1  2  0.0725  0.2500  0.5808  1.0
  Sb  Sb2  2  0.3327  0.7500  0.8457  1.0
  Se  Se3  2  0.1151  0.2500  0.8657  1.0
  Se  Se4  2  0.2126  0.7500  0.5256  1.0
  Se  Se5  2  0.4455  0.7500  0.1676  1.0
]