data_[Na1Ca2Cu1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1358]
_cell_length_b [5.4182]
_cell_length_c [7.6577]
_cell_angle_alpha [84.9688]
_cell_angle_beta [86.0421]
_cell_angle_gamma [83.8905]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaCa2CuF8]
_chemical_formula_sum '[Na1 Ca2 Cu1 F8]'
_cell_volume [169.6578]
_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
[
  Na  Na0  1  0.0000  0.0000  0.5000  1.0
  Ca  Ca1  2  0.4502  0.5213  0.7357  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.0768  0.3176  0.2514  1.0
  F  F4  2  0.1550  0.1435  0.7967  1.0
  F  F5  2  0.3416  0.7585  0.0031  1.0
  F  F6  2  0.4485  0.7448  0.4717  1.0
]