data_[Cu8As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.9990]
_cell_length_b [3.7806]
_cell_length_c [8.9449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu2As]
_chemical_formula_sum '[Cu8 As4]'
_cell_volume [169.0488]
_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
[
  Cu  Cu0  4  0.1083  0.2500  0.7301  1.0
  Cu  Cu1  4  0.1421  0.2500  0.4256  1.0
  As  As2  4  0.1379  0.2500  0.1191  1.0
]