data_Fe5As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5As3
_chemical_formula_sum   'Fe5 As3'
_cell_volume   102.56
_cell_formula_units_Z   1
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  Fe3  1  0.0  0.0  0.0  1.0
  Fe  Fe4  1  0.6  0.96  0.0  1.0
  Fe  Fe5  1  0.6  0.04  0.0  1.0
  Fe  Fe6  1  0.93  0.0  0.05  1.0
  Fe  Fe7  1  0.45  0.0  0.05  1.0
  As  As0  1  0.19  0.0  0.0  1.0
  As  As1  1  0.19  0.67  0.05  1.0
  As  As2  1  0.19  0.33  0.05  1.0

data_Fe5As3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   101.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5As3
_chemical_formula_sum   'Fe5 As3'
_cell_volume   102.56
_cell_formula_units_Z   1
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  0.6  0.04  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.6  0.96  1.0
  Fe  Fe3  1  0.05  0.45  0.0  1.0
  Fe  Fe4  1  0.05  0.93  0.0  1.0
  As  As5  1  -0.0  0.19  0.0  1.0
  As  As6  1  0.05  0.19  0.67  1.0
  As  As7  1  0.05  0.19  0.33  1.0

Fe Fe Fe Fe Fe As As As
Fe Fe Fe Fe Fe As As As 0 3 - o o 0 5 o o o 0 7 o o o 1 2 o + o 1 4 o + o 2 4 o o o 3 7 + o o 4 6 o - o 5 6 o - o 5 7 o o o 6 7 o o o 