# TITLE Al4 Cu8 Mn4 [Cubic, Centric (-1 at origin)] # a b c alpha beta gamma # CELL 5.82350 5.82350 5.82350 90.00000 90.00000 90.00000 # SPCGRP F m -3 m [Number 225] # X Y Z B Occ Spin Charge # Atom Al 0.00000 0.00000 0.00000 0.00000 0.02083 0.00000 0.00000 # Atom Cu 0.25000 0.25000 0.25000 0.00000 0.04167 0.00000 0.00000 # Atom Mn 0.50000 0.50000 0.50000 0.00000 0.02083 0.00000 0.00000 # COMMAND cif2hkl Cu2MnAl.cif --output Cu2MnAl.laz (modified) # CIF2HKL (c) ILL 2012 E. Farhi based on CrysFML # DATE 13/09/2017 at 16:02:19 # # Physical parameters: # sigma_coh 72.85657 coherent scattering cross section in [barn] # sigma_inc 6.04349 incoherent scattering cross section in [barn] # sigma_abs 84.36400 absorption scattering cross section in [barn] # density 4.23329 in [g/cm^3] # weight 836.04639 in [g/mol] # Vc 197.49326 volume of unit cell in [A^3] # lattice_a 5.82350 lattice parameter a in [Angs] # # Format parameters: Crystallographica format # column_h 1 # column_k 2 # column_l 3 # column_j 4 multiplicity 'j' # column_d 5 d-spacing 'd' in [Angs] # column_F 6 norm of scattering factor |F| in [barn^0.5] # # H K L Mult dspc |Fc| 1 1 1 8 3.36220 2.8716 2 0 0 6 2.91175 6.2868 2 2 0 12 2.05892 6.062 3 1 1 24 1.75585 2.8716 2 2 2 8 1.68110 6.2868 4 0 0 6 1.45587 6.062 3 3 1 24 1.33600 2.8716 4 2 0 24 1.30217 6.2868 4 2 2 24 1.18872 6.062 5 1 1 24 1.12073 2.8716 3 3 3 8 1.12073 2.8716 4 4 0 12 1.02946 6.062 5 3 1 48 0.98435 2.8716 4 4 2 24 0.97058 6.2868 6 0 0 6 0.97058 6.2868 6 2 0 24 0.92078 6.062 5 3 3 24 0.88808 2.8716 6 2 2 24 0.87793 6.2868 4 4 4 8 0.84055 6.062 5 5 1 24 0.81545 2.8716 7 1 1 24 0.81545 2.8716 6 0 4 24 0.80757 6.2868 6 4 2 48 0.77820 6.062 7 3 1 48 0.75816 2.8716 5 5 3 24 0.75816 2.8716 8 0 0 6 0.72794 6.062 7 3 3 24 0.71145 2.8716 6 4 4 24 0.70620 6.2868 8 2 0 24 0.70620 6.2868 8 2 2 24 0.68631 6.062 6 6 0 12 0.68631 6.062 5 5 5 8 0.67244 2.8716 7 5 1 48 0.67244 2.8716 6 6 2 24 0.66800 6.2868 8 4 0 24 0.65109 6.062 7 5 3 48 0.63921 2.8716 9 1 1 24 0.63921 2.8716 8 4 2 48 0.63540 6.2868 6 6 4 24 0.62079 6.062 9 3 1 48 0.61047 2.8716 8 4 4 24 0.59436 6.062 9 3 3 24 0.58528 2.8716 7 5 5 24 0.58528 2.8716