data_SrZrIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   7.07
_cell_angle_alpha   97.7
_cell_angle_beta   97.7
_cell_angle_gamma   38.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrIn2
_chemical_formula_sum   'Sr1 Zr1 In2'
_cell_volume   118.07
_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  0.0  1.0
  Zr  Zr3  1  0.4  0.0  0.5  1.0
  In  In0  1  0.71  0.0  0.88  1.0
  In  In1  1  0.09  0.0  0.12  1.0

data_SrZrIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.2
_cell_length_c   7.07
_cell_angle_alpha   97.7
_cell_angle_beta   90.0
_cell_angle_gamma   109.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrIn2
_chemical_formula_sum   'Sr1 Zr1 In2'
_cell_volume   118.07
_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  0.0  0.6  0.5  1.0
  In  In2  1  0.0  0.29  0.12  1.0
  In  In3  1  0.0  0.91  0.88  1.0

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