data_[Ca4Zn4Cu2P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [P6_3/mmc]
_cell_length_a [4.0443]
_cell_length_b [4.0443]
_cell_length_c [21.5344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ca2Zn2CuP3]
_chemical_formula_sum '[Ca4 Zn4 Cu2 P6]'
_cell_volume [305.0411]
_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
[
  Ca  Ca0  4  0.0000  0.0000  0.1586  1.0
  Zn  Zn1  4  0.3333  0.6667  0.0423  1.0
  Cu  Cu2  2  0.3333  0.6667  0.7500  1.0
  P  P3  4  0.3333  0.6667  0.9244  1.0
  P  P4  2  0.3333  0.6667  0.2500  1.0
]