data_BeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28
_cell_length_b   8.28
_cell_length_c   8.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAs2
_chemical_formula_sum   'Be8 As16'
_cell_volume   401.36
_cell_formula_units_Z   8
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  Be16  1  0.11  0.11  0.74  1.0
  Be  Be17  1  0.74  0.74  0.74  1.0
  Be  Be18  1  0.11  0.74  0.11  1.0
  Be  Be19  1  0.74  0.11  0.11  1.0
  Be  Be20  1  0.67  0.67  0.9  1.0
  Be  Be21  1  0.9  0.9  0.9  1.0
  Be  Be22  1  0.67  0.9  0.67  1.0
  Be  Be23  1  0.9  0.67  0.67  1.0
  As  As0  1  0.46  0.39  0.39  1.0
  As  As1  1  0.39  0.46  0.39  1.0
  As  As2  1  0.46  0.46  0.46  1.0
  As  As3  1  0.39  0.39  0.46  1.0
  As  As4  1  0.78  0.78  0.83  1.0
  As  As5  1  0.73  0.78  0.78  1.0
  As  As6  1  0.78  0.73  0.78  1.0
  As  As7  1  0.78  0.83  0.78  1.0
  As  As8  1  0.83  0.78  0.78  1.0
  As  As9  1  0.78  0.78  0.73  1.0
  As  As10  1  0.85  0.85  0.8  1.0
  As  As11  1  0.91  0.85  0.85  1.0
  As  As12  1  0.85  0.91  0.85  1.0
  As  As13  1  0.85  0.8  0.85  1.0
  As  As14  1  0.8  0.85  0.85  1.0
  As  As15  1  0.85  0.85  0.91  1.0

data_BeAs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.28
_cell_length_b   8.28
_cell_length_c   20.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeAs2
_chemical_formula_sum   'Be24 As48'
_cell_volume   1204.07
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.08  0.15  0.26  1.0
  Be  Be1  9  0.21  0.42  0.68  1.0
  Be  Be2  3  0.0  0.0  0.1  1.0
  Be  Be3  3  0.0  0.0  0.26  1.0
  As  As4  9  0.02  0.03  0.2  1.0
  As  As5  9  0.02  0.98  0.13  1.0
  As  As6  9  0.02  0.05  0.58  1.0
  As  As7  9  0.03  0.02  0.16  1.0
  As  As8  9  0.03  0.02  0.24  1.0
  As  As9  3  0.0  0.0  0.54  1.0

Be Be Be Be Be Be Be Be As As As As As As As As As As As As As As As As
Be Be Be Be Be Be Be Be As As As As As As As As As As As As As As As As 0 23 - - o 0 20 - - o 0 19 - - o 0 18 - - o 0 5 - - o 0 2 o - + 0 3 - o + 0 11 o o o 1 14 o o o 1 17 o o o 1 13 o o o 1 4 o o o 1 6 o o o 1 7 o o o 2 23 - o - 2 21 - o - 2 20 - o - 2 19 - o - 2 5 - o - 2 3 - + o 2 9 o o o 3 22 o - - 3 8 o o o 3 23 o - - 3 20 o - - 3 19 o - - 3 5 o - - 4 14 o o o 4 13 o o o 5 23 o o o 5 19 o o o 5 20 o o o 6 17 o o o 6 13 o o o 7 17 o o o 7 14 o o o 8 11 o o o 8 9 o o o 8 10 o o o 9 11 o o o 9 10 o o o 10 11 o o o 12 16 o o o 12 15 o o o 13 14 o o o 13 17 o o o 14 17 o o o 15 16 o o o 18 21 o o o 18 22 o o o 19 23 o o o 19 20 o o o 20 23 o o o 21 22 o o o 