data_Zr5Fe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   7.03
_cell_angle_alpha   93.4
_cell_angle_beta   93.4
_cell_angle_gamma   151.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Fe4
_chemical_formula_sum   'Zr5 Fe4'
_cell_volume   158.92
_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  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.17  0.17  0.0  1.0
  Zr  Zr6  1  0.35  0.65  0.71  1.0
  Zr  Zr7  1  0.65  0.35  0.71  1.0
  Zr  Zr8  1  0.65  0.65  0.71  1.0
  Fe  Fe0  1  0.0  0.47  0.0  1.0
  Fe  Fe1  1  0.0  0.17  0.0  1.0
  Fe  Fe2  1  0.47  0.0  0.0  1.0
  Fe  Fe3  1  0.17  0.0  0.0  1.0

data_Zr5Fe4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.42
_cell_length_b   13.63
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   104.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr5Fe4
_chemical_formula_sum   'Zr10 Fe8'
_cell_volume   317.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.21  0.15  0.71  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Zr  Zr2  2  0.07  0.0  0.71  1.0
  Zr  Zr3  2  0.33  0.5  0.0  1.0
  Fe  Fe4  4  0.26  0.26  -0.0  1.0
  Fe  Fe5  4  0.42  0.42  -0.0  1.0

Zr Zr Zr Zr Zr Fe Fe Fe Fe