data_FeAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   7.5
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAs3
_chemical_formula_sum   'Fe4 As12'
_cell_volume   260.94
_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
  Fe  Fe12  1  0.92  0.63  0.0  1.0
  Fe  Fe13  1  0.96  0.88  0.07  1.0
  Fe  Fe14  1  0.96  0.63  0.81  1.0
  Fe  Fe15  1  0.0  0.88  0.87  1.0
  As  As0  1  0.68  0.63  0.74  1.0
  As  As1  1  0.21  0.88  0.68  1.0
  As  As2  1  0.72  0.63  0.2  1.0
  As  As3  1  0.25  0.88  0.13  1.0
  As  As4  1  0.04  0.93  0.8  1.0
  As  As5  1  0.92  0.57  0.86  1.0
  As  As6  1  0.0  0.32  0.01  1.0
  As  As7  1  0.88  0.18  0.07  1.0
  As  As8  1  0.88  0.57  0.07  1.0
  As  As9  1  0.0  0.93  0.01  1.0
  As  As10  1  0.92  0.18  0.86  1.0
  As  As11  1  0.04  0.32  0.8  1.0

data_FeAs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.87
_cell_length_b   5.92
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeAs3
_chemical_formula_sum   'Fe4 As12'
_cell_volume   260.94
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Fe  Fe0  2  0.37  0.5  0.38  1.0
  Fe  Fe1  2  0.43  0.54  0.62  1.0
  As  As2  2  0.24  0.75  0.62  1.0
  As  As3  2  0.3  0.22  0.38  1.0
  As  As4  2  0.36  0.58  0.68  1.0
  As  As5  2  0.36  0.58  0.07  1.0
  As  As6  2  0.43  0.46  0.93  1.0
  As  As7  2  0.43  0.46  0.32  1.0

Fe Fe Fe Fe As As As As As As As As As As As As