data_[Ca20P8H4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9669]
_cell_length_b [16.3814]
_cell_length_c [11.5196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca5P2HN]
_chemical_formula_sum '[Ca20 P8 H4 N4]'
_cell_volume [748.5880]
_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  0.0000  0.0647  0.0446  1.0
  Ca  Ca1  4  0.0000  0.2859  0.6554  1.0
  Ca  Ca2  4  0.0000  0.3062  0.3741  1.0
  Ca  Ca3  4  0.0000  0.3500  0.0035  1.0
  Ca  Ca4  4  0.0000  0.4996  0.2803  1.0
  P  P5  4  0.0000  0.1097  0.6894  1.0
  P  P6  4  0.0000  0.1259  0.3027  1.0
  H  H7  4  0.0000  0.4502  0.4644  1.0
  N  N8  4  0.0000  0.2045  0.0096  1.0
]