data_[Mg3Cu8Sn1]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.0289]
_cell_length_b [5.0289]
_cell_length_c [8.0252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mg3Cu8Sn]
_chemical_formula_sum '[Mg3 Cu8 Sn1]'
_cell_volume [175.7663]
_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  0.9420  1
  Mg  Mg1  1  0.6667  0.3333  0.0606  1
  Mg  Mg2  1  0.6667  0.3333  0.4337  1
  Cu  Cu3  3  0.1639  0.3279  0.2478  1
  Cu  Cu4  3  0.5027  0.0053  0.7530  1
  Cu  Cu5  1  0.3333  0.6667  0.0019  1
  Cu  Cu6  1  0.3333  0.6667  0.4981  1
  Sn  Sn7  1  0.0000  0.0000  0.5615  1
]