data_[Mg1U2Ni1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  U  1.3800  1.7500  0.9913
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5060]
_cell_length_b [5.8813]
_cell_length_c [6.2263]
_cell_angle_alpha [101.8589]
_cell_angle_beta [107.2451]
_cell_angle_gamma [109.5491]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgU2NiO6]
_chemical_formula_sum '[Mg1 U2 Ni1 O6]'
_cell_volume [139.7310]
_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  1  0.5000  0.0000  0.5000  1
  U  U1  2  0.2355  0.6330  0.8279  1
  Ni  Ni2  1  0.0000  0.0000  0.0000  1
  O  O3  2  0.0522  0.7133  0.4580  1
  O  O4  2  0.2645  0.4064  0.1062  1
  O  O5  2  0.4059  0.9504  0.1635  1
]