data_[La1Ni1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ni  1.9100  1.3500  0.7400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4277]
_cell_length_b [5.2316]
_cell_length_c [5.5539]
_cell_angle_alpha [97.0550]
_cell_angle_beta [113.1150]
_cell_angle_gamma [102.4525]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaNiF6]
_chemical_formula_sum '[La1 Ni1 F6]'
_cell_volume [112.4129]
_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
[
  La  La0  1  0.0000  0.5000  0.5000  1.0
  Ni  Ni1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.0976  0.1735  0.7549  1.0
  F  F3  2  0.2325  0.7639  0.9634  1.0
  F  F4  2  0.3892  0.2711  0.3327  1.0
]