data_[Ca8Ni4P8]
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 [C2/m]
_cell_length_a [10.6880]
_cell_length_b [3.8277]
_cell_length_c [10.2113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2NiP2]
_chemical_formula_sum '[Ca8 Ni4 P8]'
_cell_volume [394.2491]
_cell_formula_units_Z [4]
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  0.0894  0.0000  0.9020  1.0
  Ca  Ca1  4  0.1971  0.5000  0.6406  1.0
  Ni  Ni2  4  0.0727  0.5000  0.3213  1.0
  P  P3  4  0.0392  0.0000  0.4101  1.0
  P  P4  4  0.1530  0.5000  0.1476  1.0
]