data_[Zr4Sc4Cu4]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.7820]
_cell_length_b [3.2484]
_cell_length_c [4.8969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrScCu]
_chemical_formula_sum '[Zr4 Sc4 Cu4]'
_cell_volume [235.1182]
_cell_formula_units_Z [4]
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  0.1830  0.5000  0.1029  1.0
  Zr  Zr1  2  0.3730  0.0000  0.1241  1.0
  Sc  Sc2  2  0.0161  0.5000  0.6396  1.0
  Sc  Sc3  2  0.3185  0.5000  0.6180  1.0
  Cu  Cu4  2  0.0291  0.0000  0.1667  1.0
  Cu  Cu5  2  0.1666  0.0000  0.5779  1.0
]