data_global
_chemical_name_mineral 'Stillwellite-(Nd)'
loop_
_publ_author_name
'Shi Y'
'Liang J K'
'Zhang H'
'Yang J L'
'Zhuang W D'
'Rao G H'
_journal_name_full 'Journal of Alloys and Compounds'
_journal_volume 259 
_journal_year 1997
_journal_page_first 163
_journal_page_last 169
_publ_section_title
;
 Crystal structure and vibrational spectra studies of stillwellite compounds NdBSiO5
;
_database_code_amcsd 0018729
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Nd B Si O5'
_cell_length_a 6.8035
_cell_length_b 6.8035
_cell_length_c 6.6487
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 266.521
_exptl_crystal_density_diffrn      4.918
_symmetry_space_group_name_H-M 'P 31 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '-y,x-y,1/3+z'
  '-x,-x+y,1/3-z'
  '-x+y,-x,2/3+z'
  'x-y,-y,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Nd   0.41590   0.00000   0.33333   1.00000   0.00266
B   0.87230   0.00000   0.33333   1.00000   0.01925
Si   0.41770   0.00000   0.83333   1.00000   0.00431
O1   0.32840   0.13870   0.97170   1.00000   0.01279
O2   0.45870   0.85110   0.00040   1.00000   0.01659
O3  -0.01800   0.04530   0.55550   0.50000   0.00798