data_InAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAs3
_chemical_formula_sum   'In1 As3'
_cell_volume   85.03
_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
  In  In3  1  0.0  0.0  0.87  1.0
  As  As0  1  0.76  0.0  0.17  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.76  0.0  0.57  1.0

data_InAs3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAs3
_chemical_formula_sum   'In1 As3'
_cell_volume   85.03
_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
  In  In0  1  0.0  0.0  0.87  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.76  0.0  0.17  1.0
  As  As3  1  0.76  0.0  0.57  1.0

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