data_Sc2TaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaBe
_chemical_formula_sum   'Sc2 Ta1 Be1'
_cell_volume   75.06
_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  Sc1  1  0.61  0.92  0.52  1.0
  Sc  Sc2  1  0.61  0.08  0.52  1.0
  Ta  Ta3  1  0.22  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Sc2TaBe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.01
_cell_length_b   3.03
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   100.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2TaBe
_chemical_formula_sum   'Sc2 Ta1 Be1'
_cell_volume   75.06
_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  0.61  0.5  0.08  1.0
  Sc  Sc1  1  0.61  0.5  0.92  1.0
  Ta  Ta2  1  0.22  0.0  0.0  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

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