data_FeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAs2
_chemical_formula_sum   'Fe3 As6'
_cell_volume   138.17
_cell_formula_units_Z   3
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  Fe6  1  0.0  0.95  0.7  1.0
  Fe  Fe7  1  0.42  0.98  0.7  1.0
  Fe  Fe8  1  0.0  0.0  0.0  1.0
  As  As0  1  0.82  0.0  0.7  1.0
  As  As1  1  0.09  0.58  0.7  1.0
  As  As2  1  0.51  0.35  0.7  1.0
  As  As3  1  0.22  0.0  0.0  1.0
  As  As4  1  0.89  0.65  0.0  1.0
  As  As5  1  0.31  0.28  0.0  1.0

data_FeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   6.85
_cell_length_c   6.85
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAs2
_chemical_formula_sum   'Fe3 As6'
_cell_volume   138.17
_cell_formula_units_Z   3
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  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.7  -0.0  0.95  1.0
  Fe  Fe2  1  0.7  0.42  0.98  1.0
  As  As3  1  0.0  0.22  0.0  1.0
  As  As4  1  0.0  0.31  0.28  1.0
  As  As5  1  0.0  0.89  0.65  1.0
  As  As6  1  0.7  0.09  0.58  1.0
  As  As7  1  0.7  0.51  0.35  1.0
  As  As8  1  0.7  0.82  0.0  1.0

Fe Fe Fe As As As As As As