data_TiBeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   136.19
_cell_angle_beta   136.19
_cell_angle_gamma   63.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeSi2
_chemical_formula_sum   'Ti1 Be1 Si2'
_cell_volume   50.56
_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  0.0  0.77  0.02  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.77  0.0  0.02  1.0
  Si  Si2  1  0.0  0.0  0.03  1.0

data_TiBeSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   121.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBeSi2
_chemical_formula_sum   'Ti2 Be2 Si4'
_cell_volume   101.12
_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  0.27  0.5  0.75  1.0
  Be  Be1  2  0.01  0.0  0.0  1.0
  Si  Si2  2  0.0  0.0  0.75  1.0
  Si  Si3  2  0.49  0.5  0.97  1.0

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