data_[Mg6Cr1Ni1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3072]
_cell_length_b [4.3072]
_cell_length_c [8.4382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg6CrNiO8]
_chemical_formula_sum '[Mg6 Cr1 Ni1 O8]'
_cell_volume [156.5481]
_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  4  0.0000  0.5000  0.2481  1
  Mg  Mg1  1  0.5000  0.5000  0.0000  1
  Mg  Mg2  1  0.5000  0.5000  0.5000  1
  Cr  Cr3  1  0.0000  0.0000  0.5000  1
  Ni  Ni4  1  0.0000  0.0000  0.0000  1
  O  O5  2  0.0000  0.0000  0.2523  1
  O  O6  2  0.0000  0.5000  0.0000  1
  O  O7  2  0.0000  0.5000  0.5000  1
  O  O8  2  0.5000  0.5000  0.2500  1
]