data_[Zr3Cu6As3]
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 [R3m]
_cell_length_a [4.0186]
_cell_length_b [4.0186]
_cell_length_c [13.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrCu2As]
_chemical_formula_sum '[Zr3 Cu6 As3]'
_cell_volume [194.3125]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5054  1
  Cu  Cu1  3  0.0000  0.0000  0.0018  1
  Cu  Cu2  3  0.0000  0.0000  0.2757  1
  As  As3  3  0.0000  0.0000  0.7206  1
]