data_Zr6Ga6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   129.89
_cell_angle_beta   104.5
_cell_angle_gamma   96.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6Ga6Fe
_chemical_formula_sum   'Zr6 Ga6 Fe1'
_cell_volume   274.1
_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  Zr7  1  0.0  0.83  0.9  1.0
  Zr  Zr8  1  0.11  0.67  0.0  1.0
  Zr  Zr9  1  0.55  0.25  0.45  1.0
  Zr  Zr10  1  0.55  0.25  0.55  1.0
  Zr  Zr11  1  0.55  0.75  0.45  1.0
  Zr  Zr12  1  0.45  0.25  0.45  1.0
  Ga  Ga1  1  0.0  0.51  0.0  1.0
  Ga  Ga2  1  0.0  0.48  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.54  1.0
  Ga  Ga4  1  0.0  0.0  0.26  1.0
  Ga  Ga5  1  0.0  0.5  0.59  1.0
  Ga  Ga6  1  0.11  0.0  0.32  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Zr6Ga6Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.22
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   75.5
_cell_angle_beta   64.94
_cell_angle_gamma   64.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6Ga6Fe
_chemical_formula_sum   'Zr6 Ga6 Fe1'
_cell_volume   274.1
_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  0.25  0.45  0.2  1.0
  Zr  Zr1  1  0.25  0.45  0.3  1.0
  Zr  Zr2  1  0.25  0.55  0.2  1.0
  Zr  Zr3  1  0.67  0.89  0.33  1.0
  Zr  Zr4  1  0.75  0.45  0.7  1.0
  Zr  Zr5  1  0.83  -0.0  0.08  1.0
  Ga  Ga6  1  -0.0  0.0  0.26  1.0
  Ga  Ga7  1  -0.0  0.0  0.54  1.0
  Ga  Ga8  1  -0.0  0.89  0.32  1.0
  Ga  Ga9  1  0.48  0.0  0.52  1.0
  Ga  Ga10  1  0.5  0.0  0.09  1.0
  Ga  Ga11  1  0.51  -0.0  0.49  1.0
  Fe  Fe12  1  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Zr Ga Ga Ga Ga Ga Ga Fe