data_SrZr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   7.27
_cell_angle_alpha   107.73
_cell_angle_beta   107.73
_cell_angle_gamma   58.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Os
_chemical_formula_sum   'Sr1 Zr2 Os1'
_cell_volume   111.6
_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  0.2  0.0  0.82  1.0
  Zr  Zr2  1  0.13  0.0  0.06  1.0
  Zr  Zr3  1  1.0  0.0  0.1  1.0
  Os  Os0  1  0.56  0.0  0.04  1.0

data_SrZr2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.4
_cell_length_c   7.26
_cell_angle_alpha   72.5
_cell_angle_beta   72.92
_cell_angle_gamma   60.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Os
_chemical_formula_sum   'Sr1 Zr2 Os1'
_cell_volume   111.6
_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  0.38  0.82  1.0
  Zr  Zr1  1  0.0  0.07  0.06  1.0
  Zr  Zr2  1  0.0  0.9  0.1  1.0
  Os  Os3  1  0.0  0.52  0.04  1.0

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