data_[Zr6Cu2]
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
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.0227]
_cell_length_b [5.9472]
_cell_length_c [5.3875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Zr3Cu]
_chemical_formula_sum '[Zr6 Cu2]'
_cell_volume [160.9261]
_cell_formula_units_Z [2]
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  4  0.0000  0.2508  0.1312  1
  Zr  Zr1  2  0.0000  0.5000  0.6185  1
  Cu  Cu2  2  0.0000  0.0000  0.6567  1
]