data_[Mg3P3H39O27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8935]
_cell_length_b [8.8935]
_cell_length_c [9.2389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgPH13O9]
_chemical_formula_sum '[Mg3 P3 H39 O27]'
_cell_volume [632.8375]
_cell_formula_units_Z [3]
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
[
  Mg  Mg0  3  0.0000  0.0000  0.9795  1
  P  P1  3  0.0000  0.0000  0.5015  1
  H  H2  9  0.0311  0.4672  0.8131  1
  H  H3  9  0.0810  0.7338  0.5308  1
  H  H4  9  0.1460  0.3742  0.8080  1
  H  H5  9  0.1738  0.6955  0.4014  1
  H  H6  3  0.0000  0.0000  0.3491  1
  O  O7  9  0.0025  0.1958  0.1041  1
  O  O8  9  0.1427  0.6681  0.5064  1
  O  O9  9  0.1853  0.1342  0.5525  1
]