data_Ba(B2As)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   139.79
_cell_angle_beta   139.79
_cell_angle_gamma   58.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(B2As)2
_chemical_formula_sum   'Ba1 B4 As2'
_cell_volume   163.45
_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
  Ba  Ba6  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.52  0.0  1.0
  B  B3  1  0.52  0.0  0.0  1.0
  B  B4  1  0.0  0.0  0.1  1.0
  B  B5  1  0.0  0.0  0.74  1.0
  As  As0  1  0.0  0.0  0.08  1.0
  As  As1  1  0.0  0.0  0.75  1.0

data_Ba(B2As)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   119.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba(B2As)2
_chemical_formula_sum   'Ba2 B8 As4'
_cell_volume   326.91
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  B  B1  4  0.26  0.26  0.52  1.0
  B  B2  2  0.0  0.0  0.26  1.0
  B  B3  2  0.0  0.0  0.9  1.0
  As  As4  2  0.0  0.0  0.25  1.0
  As  As5  2  0.0  0.0  0.92  1.0

Ba B B B B As As
Ba B B B B As As 0 5 o o o 1 5 o + o 1 3 o + o 1 2 - + o 1 6 o o - 1 4 o o - 2 6 o o - 2 4 o o - 2 5 + o o 2 3 + o o 3 5 o o o 4 6 o o o 