data_CrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   10.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAs2
_chemical_formula_sum   'Cr4 As8'
_cell_volume   222.99
_cell_formula_units_Z   4
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
  Cr  Cr8  1  0.48  0.43  0.67  1.0
  Cr  Cr9  1  0.0  0.87  0.89  1.0
  Cr  Cr10  1  0.0  0.87  0.77  1.0
  Cr  Cr11  1  0.48  0.43  0.55  1.0
  As  As0  1  0.0  0.0  0.22  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.25  0.59  0.83  1.0
  As  As3  1  0.24  0.71  0.61  1.0
  As  As4  1  0.75  0.59  0.83  1.0
  As  As5  1  0.0  0.43  0.83  1.0
  As  As6  1  0.48  0.87  0.61  1.0
  As  As7  1  0.73  0.71  0.61  1.0

data_CrAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   10.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAs2
_chemical_formula_sum   'Cr4 As8'
_cell_volume   222.99
_cell_formula_units_Z   4
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
  Cr  Cr0  1  0.0  0.87  0.77  1.0
  Cr  Cr1  1  0.0  0.87  0.89  1.0
  Cr  Cr2  1  0.48  0.43  0.55  1.0
  Cr  Cr3  1  0.48  0.43  0.67  1.0
  As  As4  1  0.0  0.0  0.0  1.0
  As  As5  1  0.0  0.0  0.22  1.0
  As  As6  1  0.0  0.43  0.83  1.0
  As  As7  1  0.24  0.71  0.61  1.0
  As  As8  1  0.25  0.59  0.83  1.0
  As  As9  1  0.48  0.87  0.61  1.0
  As  As10  1  0.73  0.71  0.61  1.0
  As  As11  1  0.75  0.59  0.83  1.0

Cr Cr Cr Cr As As As As As As As As