data_[Zn2Ga2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3287]
_cell_length_b [4.0319]
_cell_length_c [5.6990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZnGaCuSe3]
_chemical_formula_sum '[Zn2 Ga2 Cu2 Se6]'
_cell_volume [276.8926]
_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
[
  Zn  Zn0  2  0.3362  0.0000  0.3349  1.0
  Ga  Ga1  2  0.1641  0.5000  0.6765  1.0
  Cu  Cu2  2  0.0003  0.0000  0.9904  1.0
  Se  Se3  2  0.1633  0.0000  0.4118  1.0
  Se  Se4  2  0.3361  0.5000  0.0790  1.0
  Se  Se5  2  0.5000  0.0000  0.7574  1.0
]