data_[Zr3Sn4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.6727]
_cell_length_b [4.5433]
_cell_length_c [8.0909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr3(SnAu)4]
_chemical_formula_sum '[Zr3 Sn4 Au4]'
_cell_volume [245.2246]
_cell_formula_units_Z [1]
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  1  0.0007  0.5000  0.2404  1
  Zr  Zr1  1  0.4896  0.5000  0.2683  1
  Zr  Zr2  1  0.5108  0.0000  0.7204  1
  Sn  Sn3  1  0.1923  0.5000  0.5970  1
  Sn  Sn4  1  0.2140  0.0000  0.0680  1
  Sn  Sn5  1  0.7768  0.0000  0.4037  1
  Sn  Sn6  1  0.7931  0.5000  0.9131  1
  Au  Au7  1  0.2629  0.0000  0.4146  1
  Au  Au8  1  0.3389  0.5000  0.9141  1
  Au  Au9  1  0.6635  0.0000  0.0731  1
  Au  Au10  1  0.7553  0.5000  0.5845  1
]