data_[Ca4Ni12As2P2]
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
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.7660]
_cell_length_b [8.2957]
_cell_length_c [6.6426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca2Ni6AsP]
_chemical_formula_sum '[Ca4 Ni12 As2 P2]'
_cell_volume [317.7302]
_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  0.2104  0.7076  1
  Ni  Ni1  4  0.0000  0.2463  0.1232  1
  Ni  Ni2  4  0.2074  0.5000  0.5730  1
  Ni  Ni3  4  0.2134  0.5000  0.9695  1
  As  As4  2  0.0000  0.5000  0.2763  1
  P  P5  2  0.0000  0.0000  0.2379  1
]