data_[Zn2Cu8P1]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.9130]
_cell_length_b [4.9130]
_cell_length_c [6.8674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zn2Cu8P]
_chemical_formula_sum '[Zn2 Cu8 P1]'
_cell_volume [143.5523]
_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
[
  Zn  Zn0  2  0.3333  0.6667  0.0726  1
  Cu  Cu1  6  0.1690  0.3379  0.7621  1
  Cu  Cu2  2  0.3333  0.6667  0.4324  1
  P  P3  1  0.0000  0.0000  0.5000  1
]