data_[Mg4Ni8]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5046]
_cell_length_b [2.7545]
_cell_length_c [6.1046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgNi2]
_chemical_formula_sum '[Mg4 Ni8]'
_cell_volume [154.5883]
_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  0.1845  0.5000  0.3621  1
  Mg  Mg1  2  0.4949  0.5000  0.9923  1
  Ni  Ni2  2  0.0433  0.0000  0.6011  1
  Ni  Ni3  2  0.2163  0.5000  0.9249  1
  Ni  Ni4  2  0.3352  0.0000  0.6761  1
  Ni  Ni5  2  0.3924  0.0000  0.2768  1
]