data_BeB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.42
_cell_length_b   2.89
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB2As
_chemical_formula_sum   'Be1 B2 As1'
_cell_volume   46.53
_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  0.58  1.0
  B  B1  1  0.0  0.0  0.49  1.0
  B  B2  1  0.21  0.45  0.53  1.0
  As  As0  1  0.21  0.45  0.98  1.0

data_BeB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.42
_cell_length_b   2.89
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB2As
_chemical_formula_sum   'Be1 B2 As1'
_cell_volume   46.53
_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  0.58  1.0
  B  B1  1  0.0  0.0  0.49  1.0
  B  B2  1  0.21  0.45  0.53  1.0
  As  As3  1  0.21  0.45  0.98  1.0

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