data_[Mg4Cu4Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.1129]
_cell_length_b [6.2750]
_cell_length_c [7.1835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MgCuSi]
_chemical_formula_sum '[Mg4 Cu4 Si4]'
_cell_volume [185.3962]
_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  0.1843  1
  Mg  Mg1  2  0.0000  0.5000  0.2635  1
  Si  Si2  4  0.0000  0.1992  0.5553  1
  Cu  Cu3  4  0.0000  0.2760  0.8847  1
]