data_TaBe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   136.58
_cell_angle_beta   136.58
_cell_angle_gamma   63.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Si
_chemical_formula_sum   'Ta1 Be2 Si1'
_cell_volume   50.35
_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
  Ta  Ta3  1  0.0  0.0  0.06  1.0
  Be  Be0  1  0.76  0.0  0.03  1.0
  Be  Be1  1  0.0  0.76  0.03  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_TaBe2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   121.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaBe2Si
_chemical_formula_sum   'Ta2 Be4 Si2'
_cell_volume   100.69
_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
  Ta  Ta0  2  0.0  0.0  0.06  1.0
  Be  Be1  4  0.12  0.88  0.27  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

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