data_Sr4Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.44
_cell_length_b   10.44
_cell_length_c   10.44
_cell_angle_alpha   152.92
_cell_angle_beta   152.92
_cell_angle_gamma   38.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Zr
_chemical_formula_sum   'Sr4 Zr1'
_cell_volume   235.14
_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  0.44  0.0  0.92  1.0
  Sr  Sr1  1  0.0  0.44  0.92  1.0
  Sr  Sr2  1  0.0  0.0  0.57  1.0
  Sr  Sr3  1  0.0  0.0  0.12  1.0
  Zr  Zr4  1  0.0  0.0  0.0  1.0

data_Sr4Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   10.44
_cell_angle_alpha   90.0
_cell_angle_beta   109.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr4Zr
_chemical_formula_sum   'Sr8 Zr2'
_cell_volume   470.28
_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  0.2  0.28  0.48  1.0
  Sr  Sr1  2  0.07  0.5  0.57  1.0
  Sr  Sr2  2  0.12  0.0  0.12  1.0
  Zr  Zr3  2  0.0  0.0  0.0  1.0

Sr Sr Sr Sr Zr
Sr Sr Sr Sr Zr 0 2 o o o 1 2 o o o 3 4 o o o 