data_[Cu4Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.5802]
_cell_length_b [4.5802]
_cell_length_c [20.0200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Cu4Se3]
_chemical_formula_sum '[Cu4 Se3]'
_cell_volume [419.9889]
_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
[
  Cu  Cu0  2  0.0000  0.5000  0.3724  1
  Cu  Cu1  1  0.0000  0.0000  0.5539  1
  Cu  Cu2  1  0.5000  0.5000  0.6232  1
  Se  Se3  2  0.0000  0.5000  0.5889  1
  Se  Se4  1  0.5000  0.5000  0.4003  1
]