data_[Y1Mn1Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1769]
_cell_length_b [3.1769]
_cell_length_c [6.4990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [YMnFe2]
_chemical_formula_sum '[Y1 Mn1 Fe2]'
_cell_volume [65.5940]
_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
[
  Y  Y0  1  0.5000  0.5000  0.7600  1
  Mn  Mn1  1  0.0000  0.0000  0.4432  1
  Fe  Fe2  1  0.0000  0.0000  0.0581  1
  Fe  Fe3  1  0.5000  0.5000  0.2387  1
]