data_ScTaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.97
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaBe2
_chemical_formula_sum   'Sc1 Ta1 Be2'
_cell_volume   61.09
_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
  Sc  Sc2  1  0.0  0.0  0.32  1.0
  Ta  Ta3  1  0.5  0.98  0.13  1.0
  Be  Be0  1  0.0  0.0  0.88  1.0
  Be  Be1  1  0.5  0.98  0.49  1.0

data_ScTaBe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.97
_cell_length_b   3.0
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScTaBe2
_chemical_formula_sum   'Sc1 Ta1 Be2'
_cell_volume   61.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sc  Sc0  1  0.0  0.0  0.32  1.0
  Ta  Ta1  1  0.98  0.5  0.13  1.0
  Be  Be2  1  0.0  0.0  0.88  1.0
  Be  Be3  1  0.98  0.5  0.49  1.0

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