data_BaAs5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   3.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   135.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs5
_chemical_formula_sum   'Ba1 As5'
_cell_volume   147.9
_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  Ba5  1  0.79  0.0  0.93  1.0
  As  As0  1  0.79  0.15  0.0  1.0
  As  As1  1  0.79  0.86  0.93  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.79  0.14  0.93  1.0
  As  As4  1  0.79  0.85  0.0  1.0

data_BaAs5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   5.59
_cell_length_c   7.39
_cell_angle_alpha   112.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs5
_chemical_formula_sum   'Ba1 As5'
_cell_volume   147.9
_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  Ba0  1  0.93  0.0  0.79  1.0
  As  As1  1  -0.0  0.85  0.64  1.0
  As  As2  1  -0.0  0.15  0.95  1.0
  As  As3  1  0.0  0.0  0.0  1.0
  As  As4  1  0.93  0.14  0.93  1.0
  As  As5  1  0.93  0.86  0.66  1.0

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