data_[Zr12Sc3Ni15Sn15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3625]
_cell_length_b [4.3625]
_cell_length_c [53.3135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr4Sc(NiSn)5]
_chemical_formula_sum '[Zr12 Sc3 Ni15 Sn15]'
_cell_volume [878.6919]
_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  0.1498  1.0
  Zr  Zr1  3  0.0000  0.0000  0.3498  1.0
  Zr  Zr2  3  0.0000  0.0000  0.5497  1.0
  Zr  Zr3  3  0.0000  0.0000  0.7499  1.0
  Sc  Sc4  3  0.0000  0.0000  0.9505  1.0
  Ni  Ni5  3  0.0000  0.0000  0.0007  1.0
  Ni  Ni6  3  0.0000  0.0000  0.1997  1.0
  Ni  Ni7  3  0.0000  0.0000  0.4003  1.0
  Ni  Ni8  3  0.0000  0.0000  0.5993  1.0
  Ni  Ni9  3  0.0000  0.0000  0.7999  1.0
  Sn  Sn10  3  0.0000  0.0000  0.0503  1.0
  Sn  Sn11  3  0.0000  0.0000  0.2501  1.0
  Sn  Sn12  3  0.0000  0.0000  0.4501  1.0
  Sn  Sn13  3  0.0000  0.0000  0.6500  1.0
  Sn  Sn14  3  0.0000  0.0000  0.8499  1.0
]