data_[Zr2Cr1Cu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.1639]
_cell_length_b [4.5328]
_cell_length_c [5.0041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr2CrCu]
_chemical_formula_sum '[Zr2 Cr1 Cu1]'
_cell_volume [71.4322]
_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  0.8092  0.5000  0.3466  1
  Zr  Zr1  1  0.9395  0.0000  0.9041  1
  Cr  Cr2  1  0.3526  0.0000  0.4410  1
  Cu  Cu3  1  0.3987  0.5000  0.8083  1
]