data_[Ca3In3F9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.4337]
_cell_length_b [6.4337]
_cell_length_c [7.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaInF3]
_chemical_formula_sum '[Ca3 In3 F9]'
_cell_volume [280.5777]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4981  1.0
  In  In1  3  0.0000  0.0000  0.0568  1.0
  F  F2  9  0.0294  0.5147  0.9615  1.0
]