 
######################################################################
data_LaMnO3

# phase info for La Mn O3 follows
_pd_phase_name  "La Mn O3"
_cell_length_a  5.7327
_cell_length_b  7.67381
_cell_length_c  5.53544
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  243.513
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  "P n m a"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  -x,1/2+y,-z
     3  -x,-y,-z
     4  x,1/2-y,z
     5  1/2+x,1/2-y,1/2-z
     6  1/2-x,-y,1/2+z
     7  1/2-x,1/2+y,1/2+z
     8  1/2+x,y,1/2-z
     9  -x,-y,-z
    10  x,1/2-y,z
    11  x,y,z
    12  -x,1/2+y,-z
    13  1/2-x,1/2+y,1/2+z
    14  1/2+x,y,1/2-z
    15  1/2+x,1/2-y,1/2-z
    16  1/2-x,-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
La1    La   0.04820(17) 0.25000     -0.00784(21) 1.000      Uiso 0.00216(22) 4   
Mn2    Mn   0.00000     0.00000     0.50000     1.000      Uiso 0.0023(4)  4   
O3     O    0.48775(25) 0.25000     0.07436(24) 1.000      Uiso 0.00334(31) 4   
O4     O    0.30530(18) 0.03865(13) 0.72484(18) 1.000      Uiso 0.00376(22) 8   

loop_  _atom_type_symbol _atom_type_number_in_cell
  La   4
  Mn   4
  O    12

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  4
_chemical_formula_sum  "La Mn O3"
_chemical_formula_weight  241.84
