data_BaBe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   3.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe3
_chemical_formula_sum   'Ba1 Be3'
_cell_volume   84.06
_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
  Ba  Ba0  1  0.93  0.0  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.93  0.68  0.96  1.0
  Be  Be3  1  0.93  0.32  0.96  1.0

data_BaBe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   102.66
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe3
_chemical_formula_sum   'Ba1 Be3'
_cell_volume   84.06
_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
  Ba  Ba0  1  0.0  0.93  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.96  0.93  0.32  1.0
  Be  Be3  1  0.96  0.93  0.68  1.0

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