data_[Mg1Ta1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ta  1.5000  1.4500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2693]
_cell_length_b [5.3571]
_cell_length_c [5.4544]
_cell_angle_alpha [64.4630]
_cell_angle_beta [65.1916]
_cell_angle_gamma [63.8012]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgTaF6]
_chemical_formula_sum '[Mg1 Ta1 F6]'
_cell_volume [119.5503]
_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  0.5000  0.5000  1.0
  Ta  Ta1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1883  0.7528  0.7419  1.0
  F  F3  2  0.2453  0.6612  0.2427  1.0
  F  F4  2  0.3160  0.1825  0.7437  1.0
]