data_[Ca4Mg4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.7988]
_cell_length_b [3.8608]
_cell_length_c [5.4519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaMgF4]
_chemical_formula_sum '[Ca4 Mg4 F16]'
_cell_volume [311.4356]
_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
[
  Ca  Ca0  2  0.1755  0.5000  0.3795  1.0
  Ca  Ca1  2  0.3339  0.0000  0.8663  1.0
  Mg  Mg2  2  0.0835  0.0000  0.8172  1.0
  Mg  Mg3  2  0.4165  0.5000  0.3074  1.0
  F  F4  2  0.0330  0.0000  0.4733  1.0
  F  F5  2  0.0959  0.5000  0.7802  1.0
  F  F6  2  0.1594  0.0000  0.1244  1.0
  F  F7  2  0.2054  0.0000  0.6235  1.0
  F  F8  2  0.2942  0.5000  0.0994  1.0
  F  F9  2  0.3347  0.5000  0.5963  1.0
  F  F10  2  0.4034  0.0000  0.2721  1.0
  F  F11  2  0.4626  0.5000  0.9615  1.0
]