data_[Mg1Ti2Zn1O1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1094]
_cell_length_b [4.1094]
_cell_length_c [4.2223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgTi2ZnO]
_chemical_formula_sum '[Mg1 Ti2 Zn1 O1]'
_cell_volume [71.3040]
_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  0.0000  0.0000  0.5000  1
  Ti  Ti1  2  0.0000  0.5000  0.0000  1
  Zn  Zn2  1  0.5000  0.5000  0.5000  1
  O  O3  1  0.0000  0.0000  0.0000  1
]