data_Fe3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3As
_chemical_formula_sum   'Fe12 As4'
_cell_volume   199.44
_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  Fe4  1  0.7  0.25  0.26  1.0
  Fe  Fe5  1  0.7  0.25  0.0  1.0
  Fe  Fe6  1  0.3  0.25  0.26  1.0
  Fe  Fe7  1  0.6  0.0  0.26  1.0
  Fe  Fe8  1  0.6  0.0  0.0  1.0
  Fe  Fe9  1  0.3  0.25  0.0  1.0
  Fe  Fe10  1  0.25  0.72  0.4  1.0
  Fe  Fe11  1  0.34  0.78  0.13  1.0
  Fe  Fe12  1  0.75  0.72  0.4  1.0
  Fe  Fe13  1  0.0  0.55  0.4  1.0
  Fe  Fe14  1  0.6  0.95  0.13  1.0
  Fe  Fe15  1  0.85  0.78  0.13  1.0
  As  As0  1  0.0  0.0  0.26  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.6  0.5  0.4  1.0
  As  As3  1  0.0  1.0  0.13  1.0

data_Fe3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3As
_chemical_formula_sum   'Fe12 As4'
_cell_volume   199.44
_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  Fe0  1  0.0  0.55  0.4  1.0
  Fe  Fe1  1  0.25  0.72  0.4  1.0
  Fe  Fe2  1  0.3  0.25  0.0  1.0
  Fe  Fe3  1  0.3  0.25  0.26  1.0
  Fe  Fe4  1  0.34  0.78  0.13  1.0
  Fe  Fe5  1  0.6  0.0  0.0  1.0
  Fe  Fe6  1  0.6  0.0  0.26  1.0
  Fe  Fe7  1  0.6  0.95  0.13  1.0
  Fe  Fe8  1  0.7  0.25  0.0  1.0
  Fe  Fe9  1  0.7  0.25  0.26  1.0
  Fe  Fe10  1  0.75  0.72  0.4  1.0
  Fe  Fe11  1  0.85  0.78  0.13  1.0
  As  As12  1  0.0  0.0  0.0  1.0
  As  As13  1  0.0  0.0  0.26  1.0
  As  As14  1  0.0  1.0  0.13  1.0
  As  As15  1  0.6  0.5  0.4  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe As As As As
Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe As As As As 0 3 o o o 1 4 o o o 2 12 o o o 3 10 o - o 4 10 o - o 5 13 o o o 6 9 o o o 7 10 o o o 8 14 o o o 11 15 + o o 12 15 o - o 13 15 o - o 