data_[Mg2Cu4Si2]
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 [Amm2]
_cell_length_a [4.1210]
_cell_length_b [2.8359]
_cell_length_c [9.7600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [MgCu2Si]
_chemical_formula_sum '[Mg2 Cu4 Si2]'
_cell_volume [114.0630]
_cell_formula_units_Z [2]
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  0.4413  1
  Cu  Cu1  2  0.0000  0.0000  0.1838  1
  Si  Si2  2  0.5000  0.0000  0.0666  1
  Cu  Cu3  2  0.5000  0.0000  0.7896  1
]