data_[Mg4Zr4Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0176]
_cell_length_b [4.0839]
_cell_length_c [14.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MgZrSi]
_chemical_formula_sum '[Mg4 Zr4 Si4]'
_cell_volume [235.1301]
_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  2  0.0000  0.0000  0.1062  1
  Mg  Mg1  2  0.0000  0.5000  0.9266  1
  Zr  Zr2  2  0.0000  0.0000  0.5976  1
  Zr  Zr3  2  0.0000  0.5000  0.2799  1
  Si  Si4  2  0.0000  0.5000  0.4705  1
  Si  Si5  2  0.0000  0.5000  0.7398  1
]