data_YMgCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   3.23
_cell_angle_alpha   92.89
_cell_angle_beta   92.89
_cell_angle_gamma   95.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgCu2
_chemical_formula_sum   'Y1 Mg1 Cu2'
_cell_volume   74.69
_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  0.0  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.51  0.78  0.61  1.0
  Cu  Cu1  1  0.51  0.22  0.61  1.0

data_YMgCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   95.14
_cell_angle_beta   92.89
_cell_angle_gamma   92.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgCu2
_chemical_formula_sum   'Y1 Mg1 Cu2'
_cell_volume   74.69
_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  0.26  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.61  0.51  0.22  1.0
  Cu  Cu3  1  0.61  0.51  0.78  1.0

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