data_Sr2ZrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   134.42
_cell_angle_beta   134.42
_cell_angle_gamma   66.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrIn
_chemical_formula_sum   'Sr2 Zr1 In1'
_cell_volume   126.68
_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  0.45  0.64  1.0
  Sr  Sr2  1  0.45  0.0  0.64  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.0  0.0  0.29  1.0

data_Sr2ZrIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   123.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ZrIn
_chemical_formula_sum   'Sr4 Zr2 In2'
_cell_volume   253.36
_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  0.28  0.28  0.2  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  In  In2  2  0.0  0.0  0.29  1.0

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