data_Y3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   131.53
_cell_angle_beta   131.53
_cell_angle_gamma   70.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Zr
_chemical_formula_sum   'Y3 Zr1'
_cell_volume   117.4
_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  0.45  0.43  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.45  0.0  0.43  1.0
  Zr  Zr3  1  0.0  0.0  0.87  1.0

data_Y3Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   125.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y3Zr
_chemical_formula_sum   'Y6 Zr2'
_cell_volume   234.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.29  0.27  0.02  1.0
  Y  Y1  2  0.0  0.0  0.0  1.0
  Zr  Zr2  2  0.13  0.0  0.13  1.0

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