data_As4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   114.59
_cell_angle_beta   114.59
_cell_angle_gamma   99.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As4C
_chemical_formula_sum   'As4 C1'
_cell_volume   100.48
_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  0.76  0.0  0.65  1.0
  As  As1  1  0.0  0.76  0.65  1.0
  As  As2  1  0.0  0.0  0.77  1.0
  As  As3  1  0.0  0.0  0.83  1.0
  C  C4  1  0.0  0.0  0.0  1.0

data_As4C
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   7.81
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   130.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As4C
_chemical_formula_sum   'As8 C2'
_cell_volume   200.95
_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  4  0.23  0.12  0.35  1.0
  As  As1  2  0.17  0.0  0.17  1.0
  As  As2  2  0.23  0.0  0.23  1.0
  C  C3  2  0.0  0.0  0.0  1.0

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