data_[Li2Ca2Mo2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Mo  2.1600  1.4500  0.7750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [5.0240]
_cell_length_b [5.0240]
_cell_length_c [10.0941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [LiCaMoF6]
_chemical_formula_sum '[Li2 Ca2 Mo2 F12]'
_cell_volume [254.7826]
_cell_formula_units_Z [2]
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
[
  Li  Li0  2  0.0000  0.0000  0.6679  1.0
  Ca  Ca1  2  0.0000  0.0000  0.9986  1.0
  Mo  Mo2  2  0.0000  0.0000  0.3328  1.0
  F  F3  4  0.1838  0.8162  0.4970  1.0
  F  F4  4  0.1992  0.8008  0.1771  1.0
  F  F5  4  0.2032  0.7968  0.8262  1.0
]