data_ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.83
_cell_angle_alpha   104.83
_cell_angle_beta   104.83
_cell_angle_gamma   30.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu
_chemical_formula_sum   'Zr3 Cu3'
_cell_volume   100.3
_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  Zr3  1  0.47  0.0  0.2  1.0
  Zr  Zr4  1  0.48  0.0  0.03  1.0
  Zr  Zr5  1  0.62  0.0  0.83  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.33  0.0  0.39  1.0
  Cu  Cu2  1  0.95  0.0  0.22  1.0

data_ZrCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.5
_cell_length_c   6.83
_cell_angle_alpha   104.83
_cell_angle_beta   90.0
_cell_angle_gamma   105.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu
_chemical_formula_sum   'Zr3 Cu3'
_cell_volume   100.3
_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  1  0.0  0.38  0.17  1.0
  Zr  Zr1  1  0.0  0.52  0.97  1.0
  Zr  Zr2  1  0.0  0.53  0.8  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Cu  Cu4  1  0.0  0.05  0.78  1.0
  Cu  Cu5  1  0.0  0.67  0.61  1.0

Zr Zr Zr Cu Cu Cu