data_Fe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71
_cell_length_b   9.71
_cell_length_c   9.71
_cell_angle_alpha   162.5
_cell_angle_beta   162.5
_cell_angle_gamma   24.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2As
_chemical_formula_sum   'Fe4 As2'
_cell_volume   82.9
_cell_formula_units_Z   2
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  Fe2  1  0.0  0.0  0.06  1.0
  Fe  Fe3  1  0.48  0.0  0.17  1.0
  Fe  Fe4  1  0.0  0.0  0.91  1.0
  Fe  Fe5  1  0.48  0.0  0.32  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.0  0.48  0.74  1.0

data_Fe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.71
_cell_angle_alpha   98.75
_cell_angle_beta   98.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2As
_chemical_formula_sum   'Fe4 As2'
_cell_volume   82.9
_cell_formula_units_Z   2
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  0.06  0.06  0.06  1.0
  Fe  Fe1  1  0.17  0.69  0.69  1.0
  Fe  Fe2  1  0.32  0.84  0.84  1.0
  Fe  Fe3  1  0.91  0.91  0.91  1.0
  As  As4  1  0.0  0.0  0.0  1.0
  As  As5  1  0.27  0.74  0.27  1.0

Fe Fe Fe Fe As As
Fe Fe Fe Fe As As 0 4 o o o 0 5 o - - 0 5 o o o 1 3 o o o 2 4 o o + 2 3 o o + 4 5 o - - 4 5 o o o 5 5 + o + 5 5 o + + 