source: Tutorials/Simulation/data/CuCr2O4.cif @ 4633

data_2p10h

# phase info for CuCr2O4 follows
_pd_phase_name  CuCr2O4
_cell_length_a  7.712699
_cell_length_b  8.543299
_cell_length_c  8.536427
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  562.481
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  Fddd
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  -x,1/4+y,1/4+z
     3  1/4+x,-y,1/4+z
     4  3/4-x,1/4-y,1/2+z
     5  -x,-y,-z
     6  x,3/4-y,3/4-z
     7  3/4-x,y,3/4-z
     8  1/4+x,3/4+y,1/2-z
     9  x,1/2+y,1/2+z
    10  -x,3/4+y,3/4+z
    11  1/4+x,1/2-y,3/4+z
    12  3/4-x,3/4-y,z
    13  -x,1/2-y,1/2-z
    14  x,1/4-y,1/4-z
    15  3/4-x,1/2+y,1/4-z
    16  1/4+x,1/4+y,-z
    17  1/2+x,y,1/2+z
    18  1/2-x,1/4+y,3/4+z
    19  3/4+x,-y,3/4+z
    20  1/4-x,1/4-y,z
    21  1/2-x,-y,1/2-z
    22  1/2+x,3/4-y,1/4-z
    23  1/4-x,y,1/4-z
    24  3/4+x,3/4+y,-z
    25  1/2+x,1/2+y,z
    26  1/2-x,3/4+y,1/4+z
    27  3/4+x,1/2-y,1/4+z
    28  1/4-x,3/4-y,1/2+z
    29  1/2-x,1/2-y,-z
    30  1/2+x,1/4-y,3/4-z
    31  1/4-x,1/2+y,3/4-z
    32  3/4+x,1/4+y,1/2-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_ 
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_occupancy
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_symmetry_multiplicity
Cu     Cu   0.12500     0.12500     0.12500     1.000      Uiso 0.000      8   
Cr     Cr   0.50000     0.50000     0.50000     1.000      Uiso 0.000      16  
O      O    0.24582     0.26828     0.26736     1.000      Uiso -0.004     32  

loop_  _atom_type_symbol _atom_type_number_in_cell
  Cr   16
  Cu   8
  O    32

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  8
_chemical_formula_sum  "Cr2 Cu O4"
_chemical_formula_weight  231.53
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