data_[Ca4P2F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.8963]
_cell_length_b [4.2995]
_cell_length_c [10.3059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca2PF]
_chemical_formula_sum '[Ca4 P2 F2]'
_cell_volume [172.6430]
_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  0.0000  0.0000  0.6171  1
  Ca  Ca1  2  0.0000  0.5000  0.8902  1
  P  P2  2  0.0000  0.5000  0.1760  1
  F  F3  2  0.0000  0.5000  0.5298  1
]