data_Ba3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.72
_cell_length_b   11.72
_cell_length_c   11.72
_cell_angle_alpha   156.79
_cell_angle_beta   156.79
_cell_angle_gamma   33.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3As4
_chemical_formula_sum   'Ba3 As4'
_cell_volume   250.01
_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  Ba4  1  0.0  0.0  0.0  1.0
  Ba  Ba5  1  0.0  0.0  0.44  1.0
  Ba  Ba6  1  0.0  0.0  0.04  1.0
  As  As0  1  0.0  0.0  0.96  1.0
  As  As1  1  0.0  0.0  0.52  1.0
  As  As2  1  0.0  0.0  0.36  1.0
  As  As3  1  0.0  0.0  0.11  1.0

data_Ba3As4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   11.72
_cell_angle_alpha   90.0
_cell_angle_beta   106.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3As4
_chemical_formula_sum   'Ba6 As8'
_cell_volume   500.01
_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
  Ba  Ba1  2  0.0  0.0  0.56  1.0
  Ba  Ba2  2  0.0  0.0  0.96  1.0
  As  As3  2  0.0  0.0  0.04  1.0
  As  As4  2  0.0  0.0  0.48  1.0
  As  As5  2  0.0  0.0  0.64  1.0
  As  As6  2  0.0  0.0  0.89  1.0

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