data_BeNbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   140.52
_cell_angle_beta   140.52
_cell_angle_gamma   57.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNbSe
_chemical_formula_sum   'Be1 Nb1 Se1'
_cell_volume   43.52
_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  0.02  1.0
  Nb  Nb1  1  0.0  0.0  0.79  1.0
  Se  Se2  1  0.0  0.0  0.57  1.0

data_BeNbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   118.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeNbSe
_chemical_formula_sum   'Be2 Nb2 Se2'
_cell_volume   87.03
_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
  Be  Be0  2  0.0  0.0  0.98  1.0
  Nb  Nb1  2  0.0  0.0  0.21  1.0
  Se  Se2  2  0.0  0.0  0.43  1.0

Be Nb Se
Be Nb Se 0 1 o o - 1 2 o o o 