data_[Ca16P10H2]
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
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.6751]
_cell_length_b [8.6751]
_cell_length_c [8.7584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ca8P5H]
_chemical_formula_sum '[Ca16 P10 H2]'
_cell_volume [659.1269]
_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  8  0.0649  0.8195  0.1958  1.0
  Ca  Ca1  8  0.0728  0.6899  0.5729  1.0
  P  P2  8  0.1336  0.7501  0.8835  1.0
  P  P3  2  0.0000  0.0000  0.5000  1.0
  H  H4  2  0.0000  0.5000  0.2500  1.0
]