data_[Cu3S1F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9313]
_cell_length_b [4.1958]
_cell_length_c [18.0515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [111.4667]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3SF]
_chemical_formula_sum '[Cu3 S1 F1]'
_cell_volume [277.0980]
_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  0.0393  0.1766  0.5550  1
  Cu  Cu1  1  0.4238  0.9880  0.4653  1
  Cu  Cu2  1  0.7355  0.5929  0.5052  1
  S  S3  1  0.2611  0.7353  0.5717  1
  F  F4  1  0.5969  0.3665  0.4027  1
]