data_[Ba2Cu2I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9664]
_cell_length_b [11.3937]
_cell_length_c [7.0256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCuI4]
_chemical_formula_sum '[Ba2 Cu2 I8]'
_cell_volume [534.6146]
_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  0.3699  0.2500  0.3503  1.0
  Cu  Cu1  2  0.1119  0.7500  0.1322  1.0
  I  I2  4  0.2913  0.5624  0.3146  1.0
  I  I3  2  0.1622  0.7500  0.7874  1.0
  I  I4  2  0.2354  0.2500  0.8208  1.0
]