
data_ferrite

_audit_creation_date              '16/11/2004 16:15:23'
_audit_creation_method            'Generated by PHILIPS XPert Plus'

_chemical_formula_sum             
;
Fe2.00 
;

_cell_length_a                    2.8679(3)
_cell_length_b                    2.8679(3)
_cell_length_c                    2.8679(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90

_symmetry_space_group_name_H-M    'I m -3 m'
_symmetry_Int_Tables_number       229


loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv
 _atom_site_thermal_displace_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_symbol
Fe FE 0.000000 0.000000 0.000000 0.006333 Uiso 1.000000 2 a

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Fe 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 

_refine_ls_R_factor_all            1.6418

data_austenite

_audit_creation_date              '16/11/2004 16:15:23'
_audit_creation_method            'Generated by PHILIPS XPert Plus'

_chemical_formula_sum             
;
Fe4.00 
;

_cell_length_a                    3.6143(4)
_cell_length_b                    3.6143(4)
_cell_length_c                    3.6143(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90

_symmetry_space_group_name_H-M    'F m -3 m'
_symmetry_Int_Tables_number       225


loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv
 _atom_site_thermal_displace_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_symbol
Fe FE 0.000000 0.000000 0.000000 0.006333 Uiso 1.000000 4 a

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Fe 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 

_refine_ls_R_factor_all            0.9704


data_bct_martensite

_audit_creation_date              '3/3/2010 6:27:54 PM'
_audit_creation_method            'Generated by X_Pert HighScore Plus 2.2.0'

_chemical_formula_sum             
;
Fe2.00
;


loop_
 _symmetry_equiv_pos_as_xyz
 'X, Y, Z'
 'Y, -X, -Z'
 '-X, -Y, Z'
 '-Y, X, -Z'
 'X+1/2, Y+1/2, Z+1/2'
 'Y+1/2, -X+1/2, -Z+1/2'
 '-X+1/2, -Y+1/2, Z+1/2'
 '-Y+1/2, X+1/2, -Z+1/2'

_xact_pref_orient_vector_h        0.00000000
_xact_pref_orient_vector_k        0.00000000
_xact_pref_orient_vector_l        1.00000000
_xact_pref_orient_param           1.000000
_xact_scale_factor                0.1281(6)
_xact_cagliotti_U                 2.38(5)
_xact_cagliotti_V                 0.000000
_xact_cagliotti_W                 0.100000
_xact_shape_param_1               0.600000
_xact_shape_param_2               0.000000
_xact_shape_param_3               0.000000
_xact_asym_param_1                0.000000
_xact_asym_param_2                0.000000
_cell_length_a                    2.8679(2)
_cell_length_b                    2.8679(2)
_cell_length_c                    2.9380(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90

_symmetry_space_group_name_H-M    'I -4'
_symmetry_Int_Tables_number       '82'


loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_thermal_displace_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_symbol
 _atom_site_calc_flag
Fe FE 0.000000 0.000000 0.000000 0.006333 Uiso 1.000000 2 a d

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Fe 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 

_refine_ls_R_factor_all           0.07128905
