data_BeNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   117.34
_cell_angle_beta   117.34
_cell_angle_gamma   117.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb3
_chemical_formula_sum   'Be1 Nb3'
_cell_volume   65.36
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.7  0.67  0.89  1.0
  Nb  Nb2  1  0.3  0.67  0.89  1.0
  Nb  Nb3  1  0.0  0.66  0.89  1.0

data_BeNb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   117.34
_cell_angle_beta   99.48
_cell_angle_gamma   99.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb3
_chemical_formula_sum   'Be1 Nb3'
_cell_volume   65.36
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.89  0.19  0.22  1.0
  Nb  Nb2  1  0.89  0.58  0.22  1.0
  Nb  Nb3  1  0.89  0.89  0.23  1.0

Be Nb Nb Nb