data_[Mg4Mn4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.3316]
_cell_length_b [7.2828]
_cell_length_c [6.3025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgMnF4]
_chemical_formula_sum '[Mg4 Mn4 F16]'
_cell_volume [275.4171]
_cell_formula_units_Z [4]
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  2  0.2235  0.5000  0.4687  1.0
  Mg  Mg1  2  0.2380  0.0000  0.4882  1.0
  Mn  Mn2  4  0.2387  0.2527  0.9901  1.0
  F  F3  4  0.1116  0.2443  0.2414  1.0
  F  F4  4  0.3651  0.3030  0.7332  1.0
  F  F5  2  0.0761  0.5000  0.7719  1.0
  F  F6  2  0.1972  0.0000  0.7788  1.0
  F  F7  2  0.3763  0.5000  0.2864  1.0
  F  F8  2  0.3897  0.0000  0.2835  1.0
]