data_[Mg4Zr12Ti4]
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
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5216]
_cell_length_b [3.1405]
_cell_length_c [7.3659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgZr3Ti]
_chemical_formula_sum '[Mg4 Zr12 Ti4]'
_cell_volume [437.1426]
_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  0.0174  0.5000  0.7163  1
  Zr  Zr1  4  0.0901  0.0000  0.0912  1
  Zr  Zr2  4  0.1236  0.0000  0.5105  1
  Zr  Zr3  4  0.1875  0.5000  0.8784  1
  Ti  Ti4  4  0.2178  0.5000  0.3254  1
]