data_[Mg4Zr4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4849]
_cell_length_b [7.8555]
_cell_length_c [5.3482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgZrO3]
_chemical_formula_sum '[Mg4 Zr4 O12]'
_cell_volume [230.4310]
_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  0.0358  0.2500  0.9926  1
  Zr  Zr1  4  0.0000  0.0000  0.5000  1
  O  O2  8  0.1706  0.5721  0.8343  1
  O  O3  4  0.0901  0.7500  0.3661  1
]