data_Fe3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81
_cell_length_b   7.81
_cell_length_c   7.81
_cell_angle_alpha   153.04
_cell_angle_beta   153.04
_cell_angle_gamma   38.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3As
_chemical_formula_sum   'Fe6 As2'
_cell_volume   97.88
_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  0.82  0.0  1.0
  Fe  Fe3  1  0.82  0.0  0.0  1.0
  Fe  Fe4  1  0.0  0.82  0.69  1.0
  Fe  Fe5  1  0.82  0.0  0.69  1.0
  Fe  Fe6  1  0.0  0.0  0.79  1.0
  Fe  Fe7  1  0.0  0.0  0.97  1.0
  As  As0  1  0.0  0.0  0.46  1.0
  As  As1  1  0.0  0.0  0.29  1.0

data_Fe3As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   109.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe3As
_chemical_formula_sum   'Fe12 As4'
_cell_volume   195.75
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.41  0.41  0.13  1.0
  Fe  Fe1  4  0.41  0.41  0.82  1.0
  Fe  Fe2  2  0.0  0.0  0.03  1.0
  Fe  Fe3  2  0.0  0.0  0.21  1.0
  As  As4  2  0.0  0.0  0.54  1.0
  As  As5  2  0.0  0.0  0.71  1.0

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