data_ZrAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlCu2
_chemical_formula_sum   'Zr1 Al1 Cu2'
_cell_volume   65.12
_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  Zr3  1  0.47  0.85  0.05  1.0
  Al  Al0  1  0.0  0.0  0.67  1.0
  Cu  Cu1  1  0.0  0.0  0.28  1.0
  Cu  Cu2  1  1.0  0.69  0.52  1.0

data_ZrAlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlCu2
_chemical_formula_sum   'Zr1 Al1 Cu2'
_cell_volume   65.12
_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  0.47  0.85  0.05  1.0
  Al  Al1  1  0.0  0.0  0.67  1.0
  Cu  Cu2  1  0.0  0.0  0.28  1.0
  Cu  Cu3  1  1.0  0.69  0.52  1.0

Zr Al Cu Cu
Zr Al Cu Cu 0 2 o o o 0 2 o + o 0 2 + + o 0 0 + + o 0 0 o + o 0 0 + o o 1 3 - - o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 - o o 2 3 - - o 