data_[Ca1Mg1F6]
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 [P-1]
_cell_length_a [4.0574]
_cell_length_b [4.9426]
_cell_length_c [5.4173]
_cell_angle_alpha [77.7356]
_cell_angle_beta [86.8697]
_cell_angle_gamma [79.1912]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaMgF6]
_chemical_formula_sum '[Ca1 Mg1 F6]'
_cell_volume [104.2643]
_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
[
  Ca  Ca0  1  0.5000  0.5000  0.5000  1.0
  Mg  Mg1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.0286  0.3417  0.7351  1.0
  F  F3  2  0.3252  0.9897  0.2732  1.0
  F  F4  2  0.3458  0.7456  0.8278  1.0
]