data_BaInGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.18
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   101.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInGe2
_chemical_formula_sum   'Ba1 In1 Ge2'
_cell_volume   118.72
_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  0.97  0.09  0.24  1.0
  In  In3  1  0.58  0.0  0.04  1.0
  Ge  Ge1  1  0.5  0.0  0.19  1.0
  Ge  Ge2  1  0.41  0.09  0.59  1.0

data_BaInGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.42
_cell_length_c   6.55
_cell_angle_alpha   101.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInGe2
_chemical_formula_sum   'Ba1 In1 Ge2'
_cell_volume   118.72
_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  0.91  0.03  0.76  1.0
  In  In1  1  0.0  0.42  0.96  1.0
  Ge  Ge2  1  0.0  0.5  0.81  1.0
  Ge  Ge3  1  0.91  0.59  0.41  1.0

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