data_Sr2ZrZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   131.44
_cell_angle_beta   131.44
_cell_angle_gamma   71.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrZn
_chemical_formula_sum   'Sr2 Zr1 Zn1'
_cell_volume   126.24
_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
  Sr  Sr0  1  0.0  0.52  0.49  1.0
  Sr  Sr1  1  0.52  0.0  0.49  1.0
  Zr  Zr3  1  0.0  0.0  0.98  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0

data_Sr2ZrZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   125.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ZrZn
_chemical_formula_sum   'Sr4 Zr2 Zn2'
_cell_volume   252.47
_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
  Sr  Sr0  4  0.27  0.24  0.03  1.0
  Zr  Zr1  2  0.02  0.0  0.02  1.0
  Zn  Zn2  2  0.0  0.0  0.0  1.0

Sr Sr Zr Zn
Sr Sr Zr Zn 0 3 o + + 0 3 o o o 0 2 o + o 0 2 o o - 1 3 o o o 1 3 + o + 1 2 o o - 1 2 + o o 2 3 o o + 