 
######################################################################
data_LaCaMnO3

# phase info for La0.8Ca0.2MnO3 at 50K, FM-Pbn'm' follows
_pd_phase_name  "La0.8Ca0.2MnO3 at 50K, FM-Pbn'm'"
_cell_length_a  5.480704
_cell_length_b  5.466561
_cell_length_c  7.726836
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  231.501
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  "P b n m"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  1/2-x,1/2+y,z
     3  1/2+x,1/2-y,1/2+z
     4  -x,-y,1/2+z
     5  -x,-y,-z
     6  1/2+x,1/2-y,-z
     7  1/2-x,1/2+y,1/2-z
     8  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
La     La   -0.0053(4)  0.02294(20) 0.25000     0.785      Uiso 0.00415(30) 4   
Mn     Mn3+ 0.50000     0.00000     0.00000     1.000      Uiso 0.00348(29) 4   
O1     O    0.0652(3)   0.4919(3)   0.25000     1.000      Uiso 0.0059(3)  4   
O2     O    0.72364(22) 0.27509(22) 0.03332(14) 1.000      Uiso 0.00579(26) 8   
Ca     Ca   -0.0053     0.02294     0.25000     0.215      Uiso 0.00415    4   

loop_  _atom_type_symbol _atom_type_number_in_cell
  Ca   0.862
  La   3.138
  Mn   4
  O    12

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  4
_chemical_formula_sum  "Ca0.215 La0.785 Mn O3"
_chemical_formula_weight  220.55
