data_TiBeIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeIn2
_chemical_formula_sum   'Ti1 Be1 In2'
_cell_volume   75.91
_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
  Ti  Ti3  1  0.54  0.54  0.38  1.0
  Be  Be0  1  0.0  0.0  0.7  1.0
  In  In1  1  0.54  0.54  0.55  1.0
  In  In2  1  0.0  0.0  0.33  1.0

data_TiBeIn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBeIn2
_chemical_formula_sum   'Ti2 Be2 In4'
_cell_volume   151.81
_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
  Ti  Ti0  2  0.04  0.5  0.38  1.0
  Be  Be1  2  0.0  0.0  0.7  1.0
  In  In2  2  0.0  0.0  0.33  1.0
  In  In3  2  0.04  0.5  0.55  1.0

Ti Be In In
Ti Be In In 0 2 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o o 