data_[Ca2Tm4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.8417]
_cell_length_b [10.0147]
_cell_length_c [4.2417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaTm2F8]
_chemical_formula_sum '[Ca2 Tm4 F16]'
_cell_volume [282.5590]
_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
[
  Ca  Ca0  2  0.0056  0.0000  0.8753  1.0
  Tm  Tm1  4  0.4939  0.1800  0.5036  1.0
  F  F2  4  0.0010  0.2404  0.0109  1.0
  F  F3  4  0.1907  0.1368  0.5981  1.0
  F  F4  4  0.3051  0.3639  0.4470  1.0
  F  F5  2  0.1150  0.5000  0.7940  1.0
  F  F6  2  0.3641  0.0000  0.2118  1.0
]