data_BaSb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   142.02
_cell_angle_beta   124.23
_cell_angle_gamma   69.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSb2As
_chemical_formula_sum   'Ba1 Sb2 As1'
_cell_volume   122.15
_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  Ba1  1  0.0  0.92  0.48  1.0
  Sb  Sb2  1  0.0  0.0  0.32  1.0
  Sb  Sb3  1  0.03  0.0  0.74  1.0
  As  As0  1  0.0  0.0  0.73  1.0

data_BaSb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   5.85
_cell_length_c   6.25
_cell_angle_alpha   117.88
_cell_angle_beta   108.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSb2As
_chemical_formula_sum   'Ba1 Sb2 As1'
_cell_volume   122.15
_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  0.08  0.56  0.56  1.0
  Sb  Sb1  1  0.0  0.32  0.32  1.0
  Sb  Sb2  1  0.0  0.74  0.7  1.0
  As  As3  1  0.0  0.73  0.73  1.0

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