data_In2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.55
_cell_angle_alpha   103.81
_cell_angle_beta   103.81
_cell_angle_gamma   33.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2FeAs
_chemical_formula_sum   'In2 Fe1 As1'
_cell_volume   81.36
_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
  In  In2  1  0.99  0.0  0.26  1.0
  In  In3  1  0.59  0.0  0.12  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.29  0.0  0.69  1.0

data_In2FeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.21
_cell_length_c   5.55
_cell_angle_alpha   103.81
_cell_angle_beta   90.0
_cell_angle_gamma   106.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2FeAs
_chemical_formula_sum   'In2 Fe1 As1'
_cell_volume   81.36
_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
  In  In0  1  0.0  0.01  0.74  1.0
  In  In1  1  0.0  0.41  0.88  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.71  0.31  1.0

In In Fe As
In In Fe As 0 2 + o o 0 1 o o o 0 3 + o o 1 3 o o - 1 2 + o o 2 3 o o - 3 3 + - o 