data_As3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   6.84
_cell_angle_alpha   109.92
_cell_angle_beta   109.92
_cell_angle_gamma   44.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As3C
_chemical_formula_sum   'As3 C1'
_cell_volume   69.15
_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
  As  As0  1  0.39  0.0  0.18  1.0
  As  As1  1  0.5  0.0  0.08  1.0
  As  As2  1  0.28  0.0  0.27  1.0
  C  C3  1  0.0  0.0  0.0  1.0

data_As3C
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   3.94
_cell_length_c   6.63
_cell_angle_alpha   75.95
_cell_angle_beta   77.0
_cell_angle_gamma   67.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As3C
_chemical_formula_sum   'As3 C1'
_cell_volume   69.15
_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
  As  As0  1  0.0  0.01  0.27  1.0
  As  As1  1  0.0  0.21  0.18  1.0
  As  As2  1  0.0  0.41  0.08  1.0
  C  C3  1  0.0  0.0  0.0  1.0

As As As C
As As As C 0 2 o o o 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o o o 