data_TaBe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Si
_chemical_formula_sum   'Ta1 Be2 Si1'
_cell_volume   49.26
_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  0.91  0.0  0.36  1.0
  Be  Be0  1  0.0  0.0  0.39  1.0
  Be  Be1  1  0.91  0.0  0.43  1.0
  Si  Si2  1  0.0  0.0  0.12  1.0

data_TaBe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Si
_chemical_formula_sum   'Ta1 Be2 Si1'
_cell_volume   49.26
_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  Ta0  1  0.91  0.0  0.36  1.0
  Be  Be1  1  0.0  0.0  0.39  1.0
  Be  Be2  1  0.91  0.0  0.43  1.0
  Si  Si3  1  0.0  0.0  0.12  1.0

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