data_BaTa2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   135.98
_cell_angle_beta   135.98
_cell_angle_gamma   64.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Be
_chemical_formula_sum   'Ba1 Ta2 Be1'
_cell_volume   83.68
_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
  Ba  Ba0  1  0.0  0.0  0.75  1.0
  Ta  Ta2  1  0.1  0.0  0.37  1.0
  Ta  Ta3  1  0.0  0.1  0.37  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0

data_BaTa2Be
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   122.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTa2Be
_chemical_formula_sum   'Ba2 Ta4 Be2'
_cell_volume   167.35
_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
  Ba  Ba0  2  0.25  0.0  0.25  1.0
  Ta  Ta1  4  0.17  0.45  0.72  1.0
  Be  Be2  2  0.0  0.0  0.0  1.0

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