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 [5.2555]
_cell_length_b [5.3458]
_cell_length_c [5.4489]
_cell_angle_alpha [64.5353]
_cell_angle_beta [65.2838]
_cell_angle_gamma [63.8094]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgTaF6]
_chemical_formula_sum '[Mg1 Ta1 F6]'
_cell_volume [118.9930]
_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
  Ta  Ta1  1  0.0000  0.0000  0.0000  1
  F  F2  2  0.1885  0.7525  0.7417  1
  F  F3  2  0.2454  0.6608  0.2429  1
  F  F4  2  0.3163  0.1827  0.7433  1
]