data_Zr2GaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaCu
_chemical_formula_sum   'Zr2 Ga1 Cu1'
_cell_volume   72.82
_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  Zr2  1  0.56  0.16  0.58  1.0
  Zr  Zr3  1  0.56  0.84  0.58  1.0
  Ga  Ga1  1  0.13  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Zr2GaCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   99.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaCu
_chemical_formula_sum   'Zr2 Ga1 Cu1'
_cell_volume   72.82
_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  0.58  0.56  0.16  1.0
  Zr  Zr1  1  0.58  0.56  0.84  1.0
  Ga  Ga2  1  0.0  0.13  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Zr Zr Ga Cu
Zr Zr Ga Cu 0 1 o - o 2 3 o o o 