data_[Ca2Y1F7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9020]
_cell_length_b [3.9020]
_cell_length_c [9.8381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca2YF7]
_chemical_formula_sum '[Ca2 Y1 F7]'
_cell_volume [129.7238]
_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  0.0000  0.0000  0.3463  1.0
  Ca  Ca1  1  0.6667  0.3333  0.6717  1.0
  Y  Y2  1  0.3333  0.6667  0.9999  1.0
  F  F3  1  0.0000  0.0000  0.1170  1.0
  F  F4  1  0.0000  0.0000  0.5843  1.0
  F  F5  1  0.0000  0.0000  0.8749  1.0
  F  F6  1  0.3333  0.6667  0.2518  1.0
  F  F7  1  0.3333  0.6667  0.7527  1.0
  F  F8  1  0.6667  0.3333  0.4262  1.0
  F  F9  1  0.6667  0.3333  0.9916  1.0
]