data_[Mg3H12Se1O9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8980]
_cell_length_b [6.6987]
_cell_length_c [9.8912]
_cell_angle_alpha [76.4168]
_cell_angle_beta [78.9962]
_cell_angle_gamma [71.5085]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg3H12SeO9]
_chemical_formula_sum '[Mg3 H12 Se1 O9]'
_cell_volume [296.7768]
_cell_formula_units_Z [1]
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  1  0.6021  0.1487  0.9268  1
  Mg  Mg1  1  0.7859  0.6695  0.7874  1
  Mg  Mg2  1  0.9914  0.9325  0.4579  1
  H  H3  1  0.0622  0.3245  0.3876  1
  H  H4  1  0.0719  0.2422  0.5561  1
  H  H5  1  0.2558  0.3436  0.1848  1
  H  H6  1  0.3574  0.0426  0.1632  1
  H  H7  1  0.3700  0.5881  0.5205  1
  H  H8  1  0.4361  0.5773  0.2042  1
  H  H9  1  0.5144  0.6811  0.3130  1
  H  H10  1  0.5802  0.7931  0.5558  1
  H  H11  1  0.7205  0.7681  0.0217  1
  H  H12  1  0.7290  0.0449  0.2083  1
  H  H13  1  0.9296  0.5182  0.2120  1
  H  H14  1  0.9945  0.8265  0.2280  1
  Se  Se15  1  0.1907  0.2896  0.7552  1
  O  O16  1  0.0067  0.2195  0.4729  1
  O  O17  1  0.1333  0.4658  0.2371  1
  O  O18  1  0.3770  0.7269  0.4631  1
  O  O19  1  0.4696  0.1460  0.1289  1
  O  O20  1  0.5775  0.6503  0.2119  1
  O  O21  1  0.7152  0.8312  0.6038  1
  O  O22  1  0.7614  0.8396  0.9244  1
  O  O23  1  0.8124  0.3652  0.8553  1
  O  O24  1  0.9170  0.9649  0.2582  1
]