data_[Zr2Cu6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.9763]
_cell_length_b [10.0574]
_cell_length_c [17.8240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr(CuAs)3]
_chemical_formula_sum '[Zr2 Cu6 As6]'
_cell_volume [892.0721]
_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
[
  Zr  Zr0  2  0.1331  0.0000  0.4401  1
  Cu  Cu1  4  0.0803  0.2850  0.4339  1
  Cu  Cu2  2  0.1275  0.5000  0.5000  1
  As  As3  4  0.2961  0.1760  0.5499  1
  As  As4  2  0.4808  0.5000  0.5923  1
]