data_YMgCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgCu
_chemical_formula_sum   'Y1 Mg1 Cu1'
_cell_volume   72.45
_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  Y2  1  0.85  0.07  0.37  1.0
  Mg  Mg1  1  0.0  0.0  0.67  1.0
  Cu  Cu0  1  1.0  0.13  0.09  1.0

data_YMgCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgCu
_chemical_formula_sum   'Y1 Mg1 Cu1'
_cell_volume   72.45
_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  0.85  0.07  0.37  1.0
  Mg  Mg1  1  0.0  0.0  0.67  1.0
  Cu  Cu2  1  1.0  0.13  0.09  1.0

Y Mg Cu
Y Mg Cu 0 1 + o o 0 2 o o o 