data_[Cu3Cl1F3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7687]
_cell_length_b [5.3218]
_cell_length_c [18.9137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [99.2414]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3ClF3]
_chemical_formula_sum '[Cu3 Cl1 F3]'
_cell_volume [374.4137]
_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
[
  Cu  Cu0  1  0.4611  0.3404  0.5347  1
  Cu  Cu1  1  0.8630  0.4340  0.4240  1
  Cu  Cu2  1  0.9506  0.8288  0.5394  1
  Cl  Cl3  1  0.4137  0.5881  0.3793  1
  F  F4  1  0.0628  0.1590  0.4822  1
  F  F5  1  0.4619  0.8790  0.5542  1
  F  F6  1  0.8623  0.4914  0.5863  1
]