 
######################################################################
data_CaF2
_gsas_GSASII_version  5804

# phase info for CaF2 follows
_pd_phase_name  CaF2
_cell_length_a  5.464617
_cell_length_b  5.464617
_cell_length_c  5.464617
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  163.185
_exptl_crystal_density_diffrn  3.1780
_symmetry_cell_setting  cubic
_space_group_name_H-M_alt  "F m -3 m"
_space_group_name_Hall  "-F 4 2 3"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  z,x,y
     3  y,z,x
     4  x,y,-z
     5  -z,x,y
     6  y,-z,x
     7  -z,x,-y
     8  -y,-z,x
     9  y,-z,-x
    10  -x,y,-z
    11  -z,-x,y
    12  x,-y,-z
    13  y,x,z
    14  z,y,x
    15  x,z,y
    16  y,x,-z
    17  -z,y,x
    18  x,-z,y
    19  -z,y,-x
    20  -x,-z,y
    21  x,-z,-y
    22  -y,x,-z
    23  -z,-y,x
    24  y,-x,-z
    25  -x,-y,-z
    26  -z,-x,-y
    27  -y,-z,-x
    28  -x,-y,z
    29  z,-x,-y
    30  -y,z,-x
    31  z,-x,y
    32  y,z,-x
    33  -y,z,x
    34  x,-y,z
    35  z,x,-y
    36  -x,y,z
    37  -y,-x,-z
    38  -z,-y,-x
    39  -x,-z,-y
    40  -y,-x,z
    41  z,-y,-x
    42  -x,z,-y
    43  z,-y,x
    44  x,z,-y
    45  -x,z,y
    46  y,-x,z
    47  z,y,-x
    48  -y,x,z
    49  x,1/2+y,1/2+z
    50  z,1/2+x,1/2+y
    51  y,1/2+z,1/2+x
    52  x,1/2+y,1/2-z
    53  -z,1/2+x,1/2+y
    54  y,1/2-z,1/2+x
    55  -z,1/2+x,1/2-y
    56  -y,1/2-z,1/2+x
    57  y,1/2-z,1/2-x
    58  -x,1/2+y,1/2-z
    59  -z,1/2-x,1/2+y
    60  x,1/2-y,1/2-z
    61  y,1/2+x,1/2+z
    62  z,1/2+y,1/2+x
    63  x,1/2+z,1/2+y
    64  y,1/2+x,1/2-z
    65  -z,1/2+y,1/2+x
    66  x,1/2-z,1/2+y
    67  -z,1/2+y,1/2-x
    68  -x,1/2-z,1/2+y
    69  x,1/2-z,1/2-y
    70  -y,1/2+x,1/2-z
    71  -z,1/2-y,1/2+x
    72  y,1/2-x,1/2-z
    73  -x,1/2-y,1/2-z
    74  -z,1/2-x,1/2-y
    75  -y,1/2-z,1/2-x
    76  -x,1/2-y,1/2+z
    77  z,1/2-x,1/2-y
    78  -y,1/2+z,1/2-x
    79  z,1/2-x,1/2+y
    80  y,1/2+z,1/2-x
    81  -y,1/2+z,1/2+x
    82  x,1/2-y,1/2+z
    83  z,1/2+x,1/2-y
    84  -x,1/2+y,1/2+z
    85  -y,1/2-x,1/2-z
    86  -z,1/2-y,1/2-x
    87  -x,1/2-z,1/2-y
    88  -y,1/2-x,1/2+z
    89  z,1/2-y,1/2-x
    90  -x,1/2+z,1/2-y
    91  z,1/2-y,1/2+x
    92  x,1/2+z,1/2-y
    93  -x,1/2+z,1/2+y
    94  y,1/2-x,1/2+z
    95  z,1/2+y,1/2-x
    96  -y,1/2+x,1/2+z
    97  1/2+x,y,1/2+z
    98  1/2+z,x,1/2+y
    99  1/2+y,z,1/2+x
   100  1/2+x,y,1/2-z
   101  1/2-z,x,1/2+y
   102  1/2+y,-z,1/2+x
   103  1/2-z,x,1/2-y
   104  1/2-y,-z,1/2+x
   105  1/2+y,-z,1/2-x
   106  1/2-x,y,1/2-z
   107  1/2-z,-x,1/2+y
   108  1/2+x,-y,1/2-z
   109  1/2+y,x,1/2+z
   110  1/2+z,y,1/2+x
   111  1/2+x,z,1/2+y
   112  1/2+y,x,1/2-z
   113  1/2-z,y,1/2+x
   114  1/2+x,-z,1/2+y
   115  1/2-z,y,1/2-x
   116  1/2-x,-z,1/2+y
   117  1/2+x,-z,1/2-y
   118  1/2-y,x,1/2-z
   119  1/2-z,-y,1/2+x
   120  1/2+y,-x,1/2-z
   121  1/2-x,-y,1/2-z
   122  1/2-z,-x,1/2-y
   123  1/2-y,-z,1/2-x
   124  1/2-x,-y,1/2+z
   125  1/2+z,-x,1/2-y
   126  1/2-y,z,1/2-x
   127  1/2+z,-x,1/2+y
   128  1/2+y,z,1/2-x
   129  1/2-y,z,1/2+x
   130  1/2+x,-y,1/2+z
   131  1/2+z,x,1/2-y
   132  1/2-x,y,1/2+z
   133  1/2-y,-x,1/2-z
   134  1/2-z,-y,1/2-x
   135  1/2-x,-z,1/2-y
   136  1/2-y,-x,1/2+z
   137  1/2+z,-y,1/2-x
   138  1/2-x,z,1/2-y
   139  1/2+z,-y,1/2+x
   140  1/2+x,z,1/2-y
   141  1/2-x,z,1/2+y
   142  1/2+y,-x,1/2+z
   143  1/2+z,y,1/2-x
   144  1/2-y,x,1/2+z
   145  1/2+x,1/2+y,z
   146  1/2+z,1/2+x,y
   147  1/2+y,1/2+z,x
   148  1/2+x,1/2+y,-z
   149  1/2-z,1/2+x,y
   150  1/2+y,1/2-z,x
   151  1/2-z,1/2+x,-y
   152  1/2-y,1/2-z,x
   153  1/2+y,1/2-z,-x
   154  1/2-x,1/2+y,-z
   155  1/2-z,1/2-x,y
   156  1/2+x,1/2-y,-z
   157  1/2+y,1/2+x,z
   158  1/2+z,1/2+y,x
   159  1/2+x,1/2+z,y
   160  1/2+y,1/2+x,-z
   161  1/2-z,1/2+y,x
   162  1/2+x,1/2-z,y
   163  1/2-z,1/2+y,-x
   164  1/2-x,1/2-z,y
   165  1/2+x,1/2-z,-y
   166  1/2-y,1/2+x,-z
   167  1/2-z,1/2-y,x
   168  1/2+y,1/2-x,-z
   169  1/2-x,1/2-y,-z
   170  1/2-z,1/2-x,-y
   171  1/2-y,1/2-z,-x
   172  1/2-x,1/2-y,z
   173  1/2+z,1/2-x,-y
   174  1/2-y,1/2+z,-x
   175  1/2+z,1/2-x,y
   176  1/2+y,1/2+z,-x
   177  1/2-y,1/2+z,x
   178  1/2+x,1/2-y,z
   179  1/2+z,1/2+x,-y
   180  1/2-x,1/2+y,z
   181  1/2-y,1/2-x,-z
   182  1/2-z,1/2-y,-x
   183  1/2-x,1/2-z,-y
   184  1/2-y,1/2-x,z
   185  1/2+z,1/2-y,-x
   186  1/2-x,1/2+z,-y
   187  1/2+z,1/2-y,x
   188  1/2+x,1/2+z,-y
   189  1/2-x,1/2+z,y
   190  1/2+y,1/2-x,z
   191  1/2+z,1/2+y,-x
   192  1/2-y,1/2+x,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_site_symmetry_multiplicity
CA1    Ca   0.00000     0.00000     0.00000     1.0000     Uiso 0.0036     4   
F2     F    0.25000     0.25000     0.25000     1.0000     Uiso 0.0085     8   

loop_  _atom_type_symbol _atom_type_number_in_cell
  Ca      4
  F       8

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  4
_chemical_formula_sum  "Ca F2"
_chemical_formula_weight  78.08
