data_SrLi2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   137.07
_cell_angle_beta   137.07
_cell_angle_gamma   62.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLi2Zr
_chemical_formula_sum   'Sr1 Li2 Zr1'
_cell_volume   107.18
_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  Sr2  1  0.0  0.0  0.27  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.25  0.0  0.64  1.0
  Zr  Zr3  1  0.0  0.25  0.64  1.0

data_SrLi2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.16
_cell_angle_alpha   111.46
_cell_angle_beta   111.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLi2Zr
_chemical_formula_sum   'Sr1 Li2 Zr1'
_cell_volume   107.18
_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  0.27  0.27  0.27  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.64  0.38  0.38  1.0
  Zr  Zr3  1  0.38  0.64  0.38  1.0

Sr Li Li Zr
Sr Li Li Zr 0 3 o o o 0 1 o o o 0 2 o o o 2 3 o o o 