data_[Ba4Cu12As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8237]
_cell_length_b [4.1387]
_cell_length_c [7.8661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCu3As2]
_chemical_formula_sum '[Ba4 Cu12 As8]'
_cell_volume [473.0520]
_cell_formula_units_Z [4]
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  4  0.1421  0.0000  0.0595  1.0
  Cu  Cu1  4  0.0481  0.0000  0.3999  1.0
  Cu  Cu2  4  0.0879  0.5000  0.6285  1.0
  Cu  Cu3  4  0.1911  0.5000  0.4556  1.0
  As  As4  4  0.0237  0.5000  0.2262  1.0
  As  As5  4  0.1931  0.0000  0.6781  1.0
]