data_YMg2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Fe
_chemical_formula_sum   'Y1 Mg2 Fe1'
_cell_volume   85.84
_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  Y3  1  0.93  0.0  0.0  1.0
  Mg  Mg1  1  0.47  0.38  0.54  1.0
  Mg  Mg2  1  0.47  0.62  0.54  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_YMg2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   116.83
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Fe
_chemical_formula_sum   'Y1 Mg2 Fe1'
_cell_volume   85.84
_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  0.0  0.93  0.0  1.0
  Mg  Mg1  1  0.54  0.47  0.38  1.0
  Mg  Mg2  1  0.54  0.47  0.62  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Y Mg Mg Fe
Y Mg Mg Fe 0 3 + o o 1 2 o o o 