data_YMg2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   4.68
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   104.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Al
_chemical_formula_sum   'Y1 Mg2 Al1'
_cell_volume   95.08
_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  0.38  0.34  0.3  1.0
  Mg  Mg1  1  0.69  0.34  0.05  1.0
  Mg  Mg2  1  0.08  0.0  0.33  1.0
  Al  Al0  1  0.02  0.0  0.54  1.0

data_YMg2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.68
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   104.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Al
_chemical_formula_sum   'Y1 Mg2 Al1'
_cell_volume   95.08
_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  0.38  0.34  0.3  1.0
  Mg  Mg1  1  0.08  0.0  0.33  1.0
  Mg  Mg2  1  0.69  0.34  0.05  1.0
  Al  Al3  1  0.02  0.0  0.54  1.0

Y Mg Mg Al
Y Mg Mg Al 0 2 o o o 0 1 o o o 0 1 - o o 1 2 + o o 2 3 o o o 