data_Y2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   4.75
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgZr
_chemical_formula_sum   'Y2 Mg1 Zr1'
_cell_volume   109.38
_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  Y1  1  0.7  0.37  0.73  1.0
  Y  Y2  1  0.0  0.0  0.84  1.0
  Mg  Mg0  1  0.0  0.0  0.02  1.0
  Zr  Zr3  1  0.7  0.37  0.34  1.0

data_Y2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.75
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgZr
_chemical_formula_sum   'Y2 Mg1 Zr1'
_cell_volume   109.38
_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  0.0  0.84  1.0
  Y  Y1  1  0.7  0.37  0.73  1.0
  Mg  Mg2  1  0.0  0.0  0.02  1.0
  Zr  Zr3  1  0.7  0.37  0.34  1.0

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