data_[Ca20As8P4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2514]
_cell_length_b [17.1332]
_cell_length_c [11.9763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca5As2PH]
_chemical_formula_sum '[Ca20 As8 P4 H4]'
_cell_volume [872.3566]
_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  0.0341  0.0439  1.0
  Ca  Ca1  4  0.0000  0.2987  0.3468  1.0
  Ca  Ca2  4  0.0000  0.2990  0.6593  1.0
  Ca  Ca3  4  0.0000  0.3596  0.0047  1.0
  Ca  Ca4  4  0.0000  0.4948  0.2873  1.0
  As  As5  4  0.0000  0.1152  0.6897  1.0
  As  As6  4  0.0000  0.1158  0.3051  1.0
  P  P7  4  0.0000  0.1952  0.0015  1.0
  H  H8  4  0.0000  0.4952  0.4855  1.0
]