######################################################################
data_BRC0709_ionexc_038M_repeat_betarefine_instrument_nowater

# phase info for beta MnO2 follows
_pd_phase_name  "beta MnO2"
_cell_length_a  4.410897
_cell_length_b  4.410897
_cell_length_c  2.878136
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  55.997
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  "P 42/m n m"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  1/2-y,1/2+x,1/2+z
     3  -x,-y,z
     4  1/2+y,1/2-x,1/2+z
     5  1/2-x,1/2+y,1/2+z
     6  -y,-x,z
     7  1/2+x,1/2-y,1/2+z
     8  y,x,z
     9  -x,-y,-z
    10  1/2+y,1/2-x,1/2-z
    11  x,y,-z
    12  1/2-y,1/2+x,1/2-z
    13  1/2+x,1/2-y,1/2-z
    14  y,x,-z
    15  1/2-x,1/2+y,1/2-z
    16  -y,-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_symmetry_multiplicity
Mn1    Mn   0.00000     0.00000     0.50000     1.000      Uiso 0.010      2   
O2     O    0.2221(21)  0.22214     0.00000     1.000      Uiso 0.010      4   

loop_  _atom_type_symbol _atom_type_number_in_cell
  Mn   2
  O    4

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  2
_chemical_formula_sum  "Mn O2"
_chemical_formula_weight  86.94