data_BeB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   5.61
_cell_angle_alpha   118.53
_cell_angle_beta   118.53
_cell_angle_gamma   47.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB2As
_chemical_formula_sum   'Be1 B2 As1'
_cell_volume   46.4
_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  Be3  1  0.0  0.0  0.0  1.0
  B  B1  1  0.85  0.0  0.34  1.0
  B  B2  1  0.84  0.0  0.45  1.0
  As  As0  1  0.85  0.0  0.39  1.0

data_BeB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.62
_cell_length_c   5.02
_cell_angle_alpha   79.2
_cell_angle_beta   73.04
_cell_angle_gamma   66.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB2As
_chemical_formula_sum   'Be1 B2 As1'
_cell_volume   46.4
_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
  B  B1  1  0.0  0.39  0.45  1.0
  B  B2  1  0.0  0.52  0.34  1.0
  As  As3  1  0.0  0.45  0.39  1.0

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