data_YZr2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   134.61
_cell_angle_beta   134.61
_cell_angle_gamma   66.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Zn
_chemical_formula_sum   'Y1 Zr2 Zn1'
_cell_volume   90.41
_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  0.74  1.0
  Zr  Zr2  1  0.18  0.0  0.37  1.0
  Zr  Zr3  1  0.0  0.18  0.37  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0

data_YZr2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   123.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZr2Zn
_chemical_formula_sum   'Y2 Zr4 Zn2'
_cell_volume   180.82
_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  2  0.26  0.0  0.26  1.0
  Zr  Zr1  4  0.22  0.41  0.81  1.0
  Zn  Zn2  2  0.0  0.0  0.0  1.0

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