data_BaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   135.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs
_chemical_formula_sum   'Ba2 As2'
_cell_volume   137.98
_cell_formula_units_Z   2
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  Ba2  1  0.38  0.41  0.76  1.0
  Ba  Ba3  1  0.38  0.59  0.25  1.0
  As  As0  1  0.38  0.88  0.76  1.0
  As  As1  1  0.38  0.12  0.25  1.0

data_BaAs
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   4.75
_cell_length_b   5.01
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   112.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   BaAs
_chemical_formula_sum   'Ba2 As2'
_cell_volume   137.98
_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, y+1/2, -z'
  4  'x, -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  0.41  0.75  0.41  1.0
  As  As1  2  0.12  0.25  0.12  1.0

Ba Ba As As
Ba Ba As As 0 1 o o o 0 1 o o + 0 2 o o o 0 2 o - o 0 3 o o o 0 3 o o + 1 2 o o - 1 2 o o o 1 3 o + o 1 3 o o o 2 3 o + o 2 3 o + + 