data_BaZrIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrIn2
_chemical_formula_sum   'Ba1 Zr1 In2'
_cell_volume   112.84
_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
  Ba  Ba0  1  0.68  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.84  0.69  0.66  1.0
  In  In2  1  0.84  0.31  0.66  1.0

data_BaZrIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   103.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrIn2
_chemical_formula_sum   'Ba1 Zr1 In2'
_cell_volume   112.84
_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
  Ba  Ba0  1  0.0  0.68  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.66  0.84  0.31  1.0
  In  In3  1  0.66  0.84  0.69  1.0

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