data_[Na1Sc2Cu1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0144]
_cell_length_b [7.1668]
_cell_length_c [7.5355]
_cell_angle_alpha [83.4864]
_cell_angle_beta [89.7969]
_cell_angle_gamma [65.5274]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaSc2CuCl8]
_chemical_formula_sum '[Na1 Sc2 Cu1 Cl8]'
_cell_volume [342.1632]
_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
  Sc  Sc1  2  0.0235  0.4869  0.7550  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.1620  0.7597  0.2174  1.0
  Cl  Cl4  2  0.2246  0.2807  0.5054  1.0
  Cl  Cl5  2  0.2318  0.2850  0.0410  1.0
  Cl  Cl6  2  0.2356  0.6756  0.7365  1.0
]