data_Y2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   5.27
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   100.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgZr
_chemical_formula_sum   'Y2 Mg1 Zr1'
_cell_volume   110.2
_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  0.26  0.63  0.97  1.0
  Y  Y2  1  0.22  0.0  0.9  1.0
  Mg  Mg0  1  0.47  0.0  0.76  1.0
  Zr  Zr3  1  0.62  0.63  0.05  1.0

data_Y2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.27
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   100.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgZr
_chemical_formula_sum   'Y2 Mg1 Zr1'
_cell_volume   110.2
_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  0.22  0.0  0.9  1.0
  Y  Y1  1  0.26  0.63  0.97  1.0
  Mg  Mg2  1  0.47  0.0  0.76  1.0
  Zr  Zr3  1  0.62  0.63  0.05  1.0

Y Y Mg Zr