data_[Ba2Sc2Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1006]
_cell_length_b [3.8303]
_cell_length_c [13.0629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaScCu2]
_chemical_formula_sum '[Ba2 Sc2 Cu4]'
_cell_volume [205.1673]
_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
[
  Ba  Ba0  2  0.5000  0.0000  0.5878  1
  Sc  Sc1  2  0.0000  0.0000  0.8636  1
  Cu  Cu2  2  0.0000  0.0000  0.2182  1
  Cu  Cu3  2  0.5000  0.0000  0.3258  1
]