data_[Mg3H6Se1O3]
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 [5.9325]
_cell_length_b [5.9466]
_cell_length_c [6.7895]
_cell_angle_alpha [73.8913]
_cell_angle_beta [87.4240]
_cell_angle_gamma [60.2504]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg3H6SeO3]
_chemical_formula_sum '[Mg3 H6 Se1 O3]'
_cell_volume [198.5523]
_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  0.3101  0.2298  0.7999  1
  Mg  Mg1  1  0.5176  0.5984  0.8713  1
  Mg  Mg2  1  0.9245  0.8359  0.7372  1
  H  H3  1  0.0740  0.3735  0.2918  1
  H  H4  1  0.0818  0.4339  0.3736  1
  H  H5  1  0.3232  0.7301  0.1983  1
  H  H6  1  0.5743  0.4286  0.2891  1
  H  H7  1  0.6216  0.0154  0.4850  1
  H  H8  1  0.8108  0.0236  0.2947  1
  Se  Se9  1  0.9465  0.1220  0.9550  1
  O  O10  1  0.5020  0.6030  0.1769  1
  O  O11  1  0.5632  0.9029  0.7326  1
  O  O12  1  0.7503  0.0745  0.4228  1
]