data_SrZr2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   141.1
_cell_angle_beta   132.46
_cell_angle_gamma   63.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Sb
_chemical_formula_sum   'Sr1 Zr2 Sb1'
_cell_volume   106.21
_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  Sr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.48  0.4  1.0
  Zr  Zr3  1  0.05  0.0  0.84  1.0
  Sb  Sb0  1  0.0  0.0  0.24  1.0

data_SrZr2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.95
_cell_length_c   6.15
_cell_angle_alpha   113.77
_cell_angle_beta   109.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Sb
_chemical_formula_sum   'Sr1 Zr2 Sb1'
_cell_volume   106.21
_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  0.0  0.0  1.0
  Zr  Zr1  1  0.2  0.16  0.2  1.0
  Zr  Zr2  1  0.6  0.08  0.08  1.0
  Sb  Sb3  1  0.76  0.76  0.76  1.0

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