data_YMgFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.22
_cell_angle_alpha   115.15
_cell_angle_beta   115.15
_cell_angle_gamma   49.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgFe2
_chemical_formula_sum   'Y1 Mg1 Fe2'
_cell_volume   77.45
_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  0.05  0.0  0.31  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.15  0.0  0.07  1.0
  Fe  Fe1  1  0.95  0.0  0.54  1.0

data_YMgFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.7
_cell_length_c   5.22
_cell_angle_alpha   115.15
_cell_angle_beta   90.0
_cell_angle_gamma   114.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgFe2
_chemical_formula_sum   'Y1 Mg1 Fe2'
_cell_volume   77.45
_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  0.95  0.69  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.05  0.46  1.0
  Fe  Fe3  1  0.0  0.85  0.93  1.0

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