data_structure_1

_publ_author_name  "A. T. Brennan, M. T. Pelly, A. S. Gibbs and A. W. Rost"
_publ_section_title  "Unconventional Magnetism and Residual Entropy in La7Os3O18"

_pd_phase_name  "La7Os3O18"
_cell_measurement_temperature  293
_cell_length_a  9.8639(5)
_cell_length_b  9.8639
_cell_length_c  56.3934(19)
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  120
_cell_volume  4751.8(4)
_exptl_crystal_density_diffrn  7.6779
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  "R -3 c"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  -y,x-y,z
     3  y-x,-x,z
     4  y-x,y,1/2+z
     5  -y,-x,1/2+z
     6  x,x-y,1/2+z
     7  -x,-y,-z
     8  y,y-x,-z
     9  x-y,x,-z
    10  x-y,-y,1/2-z
    11  y,x,1/2-z
    12  -x,y-x,1/2-z
    13  2/3+x,1/3+y,1/3+z
    14  2/3-y,1/3+x-y,1/3+z
    15  2/3+y-x,1/3-x,1/3+z
    16  2/3+y-x,1/3+y,5/6+z
    17  2/3-y,1/3-x,5/6+z
    18  2/3+x,1/3+x-y,5/6+z
    19  2/3-x,1/3-y,1/3-z
    20  2/3+y,1/3+y-x,1/3-z
    21  2/3+x-y,1/3+x,1/3-z
    22  2/3+x-y,1/3-y,5/6-z
    23  2/3+y,1/3+x,5/6-z
    24  2/3-x,1/3+y-x,5/6-z
    25  1/3+x,2/3+y,2/3+z
    26  1/3-y,2/3+x-y,2/3+z
    27  1/3+y-x,2/3-x,2/3+z
    28  1/3+y-x,2/3+y,1/6+z
    29  1/3-y,2/3-x,1/6+z
    30  1/3+x,2/3+x-y,1/6+z
    31  1/3-x,2/3-y,2/3-z
    32  1/3+y,2/3+y-x,2/3-z
    33  1/3+x-y,2/3+x,2/3-z
    34  1/3+x-y,2/3-y,1/6-z
    35  1/3+y,2/3+x,1/6-z
    36  1/3-x,2/3+y-x,1/6-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
La1    La3+ 0.0106(4)   0.3691(3)   0.18718(4)  1.0000     Uiso 0.0136(6)  36  
La2    La3+ 0.3827(4)   0.05452(31) 0.05051(6)  1.0000     Uiso 0.0136(6)  36  
La3    La3+ 0.00000     0.00000     0.10326(8)  1.0000     Uiso 0.0136(6)  12  
Os1    Os5+ 0.3305(4)   0.00000     0.25000     1.0000     Uiso 0.0114(6)  18  
Os2    Os5+ 0.00000     0.00000     0.16179(6)  1.0000     Uiso 0.0114(6)  12  
Os3    Os5+ 0.00000     0.00000     0.00000     1.0000     Uiso 0.0114(6)  6   
O1     O2-  -0.017(4)   0.1959(27)  0.2238(5)   1.0000     Uiso 0.016(3)   36  
O2     O2-  0.001(4)    0.173(3)    0.0193(4)   1.0000     Uiso 0.016(3)   36  
O3     O2-  0.1417(29)  0.1954(29)  0.1799(5)   1.0000     Uiso 0.016(3)   36  
O4     O2-  0.1892(27)  0.067(3)    0.1413(5)   1.0000     Uiso 0.016(3)   36  
O5     O2-  0.1832(28)  0.307(3)    0.1087(4)   1.0000     Uiso 0.016(3)   36  
O6     O2-  0.2450(23)  0.1049(29)  0.0855(6)   1.0000     Uiso 0.016(3)   36  

loop_  _atom_type_symbol _atom_type_number_in_cell
  La+3    84
  O-2     216
  Os+5    36

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  12
_chemical_formula_sum  "La84 O216 Os36"
_chemical_formula_weight  21972.08
