data_[Mg4Se4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5561]
_cell_length_b [5.4037]
_cell_length_c [9.1694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgSeO3]
_chemical_formula_sum '[Mg4 Se4 O12]'
_cell_volume [275.2982]
_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  0.0053  0.7500  0.7734  1
  Se  Se1  4  0.1057  0.2500  0.5924  1
  O  O2  8  0.2440  0.5040  0.6688  1
  O  O3  4  0.2256  0.2500  0.4200  1
]