data_[Al3Cu3P6Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.2770]
_cell_length_b [6.2770]
_cell_length_c [22.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [AlCu(PSe3)2]
_chemical_formula_sum '[Al3 Cu3 P6 Se18]'
_cell_volume [758.0476]
_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
[
  Al  Al0  3  0.0000  0.0000  0.1672  1.0
  Cu  Cu1  3  0.0000  0.0000  0.8313  1.0
  P  P2  3  0.0000  0.0000  0.4503  1.0
  P  P3  3  0.0000  0.0000  0.5501  1.0
  Se  Se4  9  0.0174  0.3479  0.9079  1.0
  Se  Se5  9  0.0185  0.6695  0.7591  1.0
]