! Pwscf input file created with ciftopw.py 
! Compound: Fe(Mo3Se4)2
&control
         calculation     = 'bands'
         prefix          = 'FexMo3Se4x2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           12.5855750867400005
         celldm(2)       =            0.9999999999999999
         celldm(3)       =            1.0210210210210211
         celldm(4)       =           -0.0579125104806940
         celldm(5)       =           -0.1053963074338796
         celldm(6)       =           -0.0197209420269165
         nat             =       15
         ntyp            =        3
         ecutwfc         =       50.00000000
         ecutrho         =      307.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-05 
         mixing_beta     =        3.00000000e-01    
   /
ATOMIC_SPECIES
Mo  95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
Se  78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Fe  55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
217
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      0.00000000      -0.47916667      -0.00000000 1.0 
      0.00000000      -0.45833333       0.00000000 1.0 
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     -0.23437500      -0.00000000       0.23437500 1.0 
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     -0.28125000       0.00000000       0.28125000 1.0 
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