data_[Zr3U3As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  U  1.3800  1.7500  0.9913
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8651]
_cell_length_b [3.8651]
_cell_length_c [20.8984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrUAs2]
_chemical_formula_sum '[Zr3 U3 As6]'
_cell_volume [270.3721]
_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  0.4965  1
  U  U1  3  0.0000  0.0000  0.6702  1
  As  As2  3  0.0000  0.0000  0.0872  1
  As  As3  3  0.0000  0.0000  0.2460  1
]