data_global
_chemical_name_mineral 'Hatrurite'
loop_
_publ_author_name
'Nishi F'
'Takeuchi Y'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 168 
_journal_year 1984
_journal_page_first 197
_journal_page_last 212
_publ_section_title
;
 The rhombohedral structure of tricalcium silicate at 1200 C
 Sample: T = 1200 C
 Note: cannot reconcile reported structure with reported bond lengths
;
_database_code_amcsd 0010872
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca3 Si O4.987'
_cell_length_a 7.135
_cell_length_b 7.135
_cell_length_c 25.586
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1128.031
_exptl_crystal_density_diffrn      3.022
_symmetry_space_group_name_H-M 'R 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,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
Ca1   0.48800  -0.48800  -0.00100   1.00000   0.07346
Ca2   0.82600  -0.82600   0.11100   1.00000   0.09246
Ca3   0.50900  -0.50900   0.22500   1.00000   0.05066
Si1   0.00000   0.00000   0.00000   1.00000   0.03040
Si2   0.00000   0.00000   0.21300   1.00000   0.06966
Si3   0.00000   0.00000   0.78400   1.00000   0.03800
O1   0.00000   0.00000   0.38500   1.00000   0.03800
O2   0.00000   0.00000   0.50400   1.00000   0.16465
O3   0.00000   0.00000   0.62700   1.00000   0.01267
OU14   0.05700  -0.05700   0.05700   0.33333   0.45595
OU15  -0.13000   0.13000   0.00700   0.33333   0.13932
OU16   0.22300   0.14800  -0.03200   0.33333   0.13932
OU24   0.01600  -0.01600   0.27600   0.10000   0.01267
OU25  -0.12800   0.12800   0.19900   0.10000   0.01267
OU26   0.24100   0.13000   0.18800   0.10000   0.01267
OD21   0.03200  -0.03200   0.15200   0.23000   0.01267
OD22  -0.13100   0.13100   0.21900   0.23000   0.01267
OD23   0.23400   0.13700   0.24100   0.23000   0.01267
OU34  -0.03200   0.03200   0.84500   0.33333   0.06333
OU35   0.13100  -0.13100   0.77800   0.33333   0.27863
OU36   0.13700   0.23400   0.75600   0.33333   0.27863
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.05822 0.05822 0.10944 0.03385 -0.00801 0.00801
Ca2 0.04720 0.04720 0.16582 0.01199 0.01121 -0.01121
Ca3 0.05358 0.05358 0.04975 0.03192 -0.00400 0.00400
Si1 0.01915 0.01915 0.03980 0.00967 0.00000 0.00000
Si2 0.03037 0.03037 0.12934 0.01528 0.00000 0.00000
Si3 0.01683 0.01683 0.06965 0.00851 0.00000 0.00000