data_BeNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   40.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2As
_chemical_formula_sum   'Be1 Nb2 As1'
_cell_volume   59.28
_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  Be1  1  0.0  0.0  0.1  1.0
  Nb  Nb2  1  0.78  0.0  0.46  1.0
  Nb  Nb3  1  0.0  0.0  0.61  1.0
  As  As0  1  0.78  0.0  0.7  1.0

data_BeNb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.57
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   110.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2As
_chemical_formula_sum   'Be1 Nb2 As1'
_cell_volume   59.28
_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  0.9  0.0  0.9  1.0
  Nb  Nb1  1  0.39  0.0  0.39  1.0
  Nb  Nb2  1  0.54  0.78  0.54  1.0
  As  As3  1  0.3  0.78  0.3  1.0

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