data_BeNb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2Se
_chemical_formula_sum   'Be1 Nb2 Se1'
_cell_volume   61.76
_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  0.0  0.27  0.5  1.0
  Nb  Nb2  1  0.27  0.0  0.5  1.0
  Se  Se3  1  0.27  0.27  0.0  1.0

data_BeNb2Se
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   3.0
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   BeNb2Se
_chemical_formula_sum   'Be2 Nb4 Se2'
_cell_volume   123.51
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  0.0  1.0
  Nb  Nb1  4  0.5  0.13  0.13  1.0
  Se  Se2  2  0.0  0.0  0.27  1.0

Be Nb Nb Se
Be Nb Nb Se 0 2 o o - 0 2 o o o 0 1 o o - 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 1 3 o o + 2 3 o o o 2 3 o o + 