data_[Mg1Ni1Sn2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2000]
_cell_length_b [3.2000]
_cell_length_c [7.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgNiSn2]
_chemical_formula_sum '[Mg1 Ni1 Sn2]'
_cell_volume [81.1934]
_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  0.5000  0.5000  0.5000  1
  Ni  Ni1  1  0.5000  0.5000  0.0000  1
  Sn  Sn2  2  0.0000  0.0000  0.2058  1
]