data_Zr2MnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   147.89
_cell_angle_beta   134.9
_cell_angle_gamma   56.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnFe
_chemical_formula_sum   'Zr2 Mn1 Fe1'
_cell_volume   67.88
_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  0.0  0.17  0.89  1.0
  Zr  Zr3  1  0.0  0.0  0.66  1.0
  Mn  Mn1  1  0.0  0.0  0.12  1.0
  Fe  Fe0  1  0.0  0.17  0.3  1.0

data_Zr2MnFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.34
_cell_length_c   5.66
_cell_angle_alpha   112.55
_cell_angle_beta   106.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnFe
_chemical_formula_sum   'Zr2 Mn1 Fe1'
_cell_volume   67.88
_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  0.0  0.66  0.66  1.0
  Zr  Zr1  1  0.83  0.72  0.72  1.0
  Mn  Mn2  1  0.0  0.12  0.12  1.0
  Fe  Fe3  1  0.83  0.13  0.13  1.0

Zr Zr Mn Fe