data_As2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   26.66
_cell_angle_beta   26.66
_cell_angle_gamma   26.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2C3
_chemical_formula_sum   'As2 C3'
_cell_volume   55.26
_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
  As  As0  1  0.0  0.0  0.97  1.0
  As  As1  1  0.0  0.0  0.62  1.0
  C  C2  1  0.0  0.0  0.0  1.0
  C  C3  1  0.0  0.0  0.38  1.0
  C  C4  1  0.0  0.0  0.22  1.0

data_As2C3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   3.13
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   105.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As2C3
_chemical_formula_sum   'As4 C6'
_cell_volume   110.52
_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
  As  As0  2  0.0  0.0  0.03  1.0
  As  As1  2  0.0  0.0  0.38  1.0
  C  C2  2  0.0  0.0  0.0  1.0
  C  C3  2  0.0  0.0  0.62  1.0
  C  C4  2  0.0  0.0  0.78  1.0

As As C C C
As As C C C 0 2 o o + 1 3 o o o 3 4 o o o 