data_[Ca2Ce1F7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0199]
_cell_length_b [4.0199]
_cell_length_c [9.8975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca2CeF7]
_chemical_formula_sum '[Ca2 Ce1 F7]'
_cell_volume [138.5092]
_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  0.3333  0.6667  0.3334  1.0
  Ca  Ca1  1  0.6667  0.3333  0.6485  1.0
  Ce  Ce2  1  0.0000  0.0000  0.9997  1.0
  F  F3  1  0.0000  0.0000  0.2576  1.0
  F  F4  1  0.0000  0.0000  0.7368  1.0
  F  F5  1  0.3333  0.6667  0.0161  1.0
  F  F6  1  0.3333  0.6667  0.5717  1.0
  F  F7  1  0.6667  0.3333  0.1263  1.0
  F  F8  1  0.6667  0.3333  0.4160  1.0
  F  F9  1  0.6667  0.3333  0.8773  1.0
]