data_[Na1Cu1I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5850]
_cell_length_b [7.7105]
_cell_length_c [8.4030]
_cell_angle_alpha [104.9322]
_cell_angle_beta [104.0089]
_cell_angle_gamma [107.0628]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaCu(IBr3)2]
_chemical_formula_sum '[Na1 Cu1 I2 Br6]'
_cell_volume [370.0577]
_cell_formula_units_Z [1]
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
[
  Na  Na0  1  0.9866  0.4721  0.5003  1.0
  Cu  Cu1  1  0.9806  0.9803  0.9972  1.0
  I  I2  1  0.3145  0.2239  0.6670  1.0
  I  I3  1  0.6475  0.7392  0.3283  1.0
  Br  Br4  1  0.1112  0.2618  0.9184  1.0
  Br  Br5  1  0.1515  0.8056  0.8432  1.0
  Br  Br6  1  0.4607  0.7484  0.5760  1.0
  Br  Br7  1  0.5004  0.2157  0.4187  1.0
  Br  Br8  1  0.8066  0.1542  0.1487  1.0
  Br  Br9  1  0.8551  0.7013  0.0800  1.0
]