data_BaLaIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   144.01
_cell_angle_beta   131.42
_cell_angle_gamma   61.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaIn2
_chemical_formula_sum   'Ba1 La1 In2'
_cell_volume   134.72
_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  0.0  0.9  1.0
  La  La3  1  0.09  0.0  0.58  1.0
  In  In1  1  0.09  0.0  0.37  1.0
  In  In2  1  0.0  0.0  0.53  1.0

data_BaLaIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   5.56
_cell_length_c   6.76
_cell_angle_alpha   114.29
_cell_angle_beta   108.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaIn2
_chemical_formula_sum   'Ba1 La1 In2'
_cell_volume   134.72
_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  0.1  0.1  0.1  1.0
  La  La1  1  0.5  0.42  0.5  1.0
  In  In2  1  0.47  0.47  0.47  1.0
  In  In3  1  0.72  0.63  0.72  1.0

Ba La In In
Ba La In In 0 3 o o o 0 1 o o o 0 2 o o + 1 3 o o o 1 2 o o o 2 3 o o o 