data_[Na1Mg1Ni1I1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2266]
_cell_length_b [5.2719]
_cell_length_c [5.4865]
_cell_angle_alpha [88.6656]
_cell_angle_beta [69.6895]
_cell_angle_gamma [63.2010]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaMgNiIO6]
_chemical_formula_sum '[Na1 Mg1 Ni1 I1 O6]'
_cell_volume [124.9350]
_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
[
  Na  Na0  1  0.8456  0.0300  0.9171  1.0
  Mg  Mg1  1  0.4373  0.6681  0.0623  1.0
  Ni  Ni2  1  0.3241  0.3219  0.5316  1.0
  I  I3  1  0.6801  0.6624  0.4973  1.0
  O  O4  1  0.0864  0.5999  0.3002  1.0
  O  O5  1  0.3124  0.6546  0.7387  1.0
  O  O6  1  0.4910  0.9246  0.2866  1.0
  O  O7  1  0.5444  0.9993  0.7242  1.0
  O  O8  1  0.7053  0.3693  0.2769  1.0
  O  O9  1  0.8608  0.4323  0.7277  1.0
]