data_[Zn3Cu3Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9506]
_cell_length_b [3.9506]
_cell_length_c [19.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnCuSe2]
_chemical_formula_sum '[Zn3 Cu3 Se6]'
_cell_volume [264.8173]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7955  1.0
  Cu  Cu1  3  0.0000  0.0000  0.2980  1.0
  Se  Se2  3  0.0000  0.0000  0.1743  1.0
  Se  Se3  3  0.0000  0.0000  0.6696  1.0
]