data_[Mg2Ni4Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.0741]
_cell_length_b [4.2279]
_cell_length_c [10.5914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MgNi2Cl]
_chemical_formula_sum '[Mg2 Ni4 Cl2]'
_cell_volume [137.6547]
_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  0.5000  0.2183  1
  Ni  Ni1  2  0.0000  0.0000  0.0909  1
  Ni  Ni2  2  0.0000  0.5000  0.7614  1
  Cl  Cl3  2  0.0000  0.0000  0.4293  1
]