data_[Ba2Cu2Sn2Se6]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0140]
_cell_length_b [4.2059]
_cell_length_c [9.1576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCuSnSe3]
_chemical_formula_sum '[Ba2 Cu2 Sn2 Se6]'
_cell_volume [335.0659]
_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  0.1817  0.2500  0.2394  1.0
  Cu  Cu1  2  0.0696  0.2500  0.5791  1.0
  Sn  Sn2  2  0.3403  0.7500  0.8537  1.0
  Se  Se3  2  0.1176  0.2500  0.8602  1.0
  Se  Se4  2  0.2083  0.7500  0.5290  1.0
  Se  Se5  2  0.4427  0.7500  0.1752  1.0
]