data_YMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.83
_cell_angle_alpha   101.46
_cell_angle_beta   101.46
_cell_angle_gamma   33.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg3
_chemical_formula_sum   'Y1 Mg3'
_cell_volume   102.94
_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  0.86  0.0  0.85  1.0
  Mg  Mg0  1  0.88  0.0  0.35  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.83  0.0  0.35  1.0

data_YMg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.71
_cell_length_c   5.83
_cell_angle_alpha   101.46
_cell_angle_beta   90.0
_cell_angle_gamma   106.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg3
_chemical_formula_sum   'Y1 Mg3'
_cell_volume   102.94
_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  0.14  0.15  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.0  0.12  0.65  1.0
  Mg  Mg3  1  0.0  0.17  0.65  1.0

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