data_[Mg6Ni2O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.9847]
_cell_length_b [8.4712]
_cell_length_c [3.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mg3NiO4]
_chemical_formula_sum '[Mg6 Ni2 O8]'
_cell_volume [152.1446]
_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  4  0.2500  0.2500  0.5000  1.0
  Mg  Mg1  2  0.0000  0.5000  0.0000  1.0
  Ni  Ni2  2  0.0000  0.0000  0.0000  1.0
  O  O3  4  0.0000  0.2513  0.0000  1.0
  O  O4  4  0.2482  0.5000  0.5000  1.0
]