data_[Mg8B4P8O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.9069]
_cell_length_b [8.5264]
_cell_length_c [8.3820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mg2B(PO5)2]
_chemical_formula_sum '[Mg8 B4 P8 O40]'
_cell_volume [701.6015]
_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
[
  Mg  Mg0  4  0.1558  0.9214  0.3330  1
  Mg  Mg1  4  0.1605  0.2981  0.3445  1
  B  B2  4  0.2311  0.5062  0.0260  1
  P  P3  4  0.0707  0.6063  0.7472  1
  P  P4  4  0.1373  0.1098  0.6748  1
  O  O5  4  0.0139  0.7540  0.2835  1
  O  O6  4  0.0151  0.4640  0.3125  1
  O  O7  4  0.0186  0.1118  0.3242  1
  O  O8  4  0.1129  0.5878  0.9355  1
  O  O9  4  0.1803  0.9405  0.0789  1
  O  O10  4  0.1837  0.9616  0.5904  1
  O  O11  4  0.1851  0.3644  0.0945  1
  O  O12  4  0.1873  0.2596  0.5963  1
  O  O13  4  0.2033  0.1154  0.8554  1
  O  O14  4  0.2055  0.6128  0.6738  1
]