data_YMgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.32
_cell_angle_alpha   126.7
_cell_angle_beta   126.7
_cell_angle_gamma   40.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgB2
_chemical_formula_sum   'Y1 Mg1 B2'
_cell_volume   66.02
_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  0.26  0.0  0.43  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.25  0.0  0.6  1.0
  B  B1  1  0.27  0.0  0.27  1.0

data_YMgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.56
_cell_length_c   5.13
_cell_angle_alpha   81.25
_cell_angle_beta   71.97
_cell_angle_gamma   69.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgB2
_chemical_formula_sum   'Y1 Mg1 B2'
_cell_volume   66.02
_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  0.82  0.43  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.65  0.6  1.0
  B  B3  1  0.0  1.0  0.27  1.0

Y Mg B B