data_YMgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.32
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   93.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgB2
_chemical_formula_sum   'Y1 Mg1 B2'
_cell_volume   58.19
_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  0.8  0.0  0.84  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.15  0.66  0.81  1.0
  B  B1  1  0.55  0.66  0.88  1.0

data_YMgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.32
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   93.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgB2
_chemical_formula_sum   'Y1 Mg1 B2'
_cell_volume   58.19
_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  0.8  0.0  0.84  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.15  0.66  0.81  1.0
  B  B3  1  0.55  0.66  0.88  1.0

Y Mg B B