data_[Ca3Ni12P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8607]
_cell_length_b [3.8607]
_cell_length_c [22.5793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(Ni2P)2]
_chemical_formula_sum '[Ca3 Ni12 P6]'
_cell_volume [291.4538]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1.0
  Ni  Ni1  6  0.0000  0.0000  0.1411  1.0
  Ni  Ni2  6  0.0000  0.0000  0.4287  1.0
  P  P3  6  0.0000  0.0000  0.2408  1.0
]