data_[Mg4Ni4Mo4P8O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1566]
_cell_length_b [6.4661]
_cell_length_c [7.6177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgNiMoP2O9]
_chemical_formula_sum '[Mg4 Ni4 Mo4 P8 O36]'
_cell_volume [697.3139]
_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  0.2159  0.2500  0.0527  1
  Ni  Ni1  4  0.0000  0.0000  0.0000  1
  Mo  Mo2  4  0.1170  0.2500  0.6420  1
  P  P3  4  0.0747  0.7500  0.6525  1
  P  P4  4  0.1886  0.7500  0.1222  1
  O  O5  8  0.1337  0.5427  0.1153  1
  O  O6  8  0.1439  0.5685  0.6235  1
  O  O7  4  0.0042  0.2500  0.4863  1
  O  O8  4  0.0297  0.7500  0.8345  1
  O  O9  4  0.0633  0.2500  0.8721  1
  O  O10  4  0.2349  0.2500  0.4740  1
  O  O11  4  0.2476  0.2500  0.7926  1
]