data_global
_chemical_name_mineral 'Spurrite'
loop_
_publ_author_name
'Smith J V'
'Karle I L'
'Hauptman H'
'Karle J'
_journal_name_full 'Acta Crystallographica'
_journal_volume 13 
_journal_year 1960
_journal_page_first 454
_journal_page_last 458
_publ_section_title
;
 The crystal structure of spurrite, Ca5(SiO4)2CO3.
 II. Description of structure
;
_database_code_amcsd 0009239
_chemical_compound_source 'contact zone at Scawt Hill, North Ireland'
_chemical_formula_sum 'Ca5 Si2 C O11'
_cell_length_a 10.49
_cell_length_b 6.705
_cell_length_c 14.16
_cell_angle_alpha 90
_cell_angle_beta 101.317
_cell_angle_gamma 90
_cell_volume 976.585
_exptl_crystal_density_diffrn      3.024
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1   0.14000   0.66100   0.07200
Ca2   0.03300   0.24000   0.61200
Ca3   0.23900   0.06100   0.45500
Ca4   0.04400   0.99000   0.83000
Ca5   0.13300   0.50700   0.82600
Si1   0.13500   0.22100   0.05600
Si2   0.02500   0.75000   0.60400
C   0.18500   0.69500   0.28500
O1   0.12400   0.23700   0.93800
O2   0.14100   0.99500   0.09800
O3   0.00800   0.33400   0.08300
O4   0.26300   0.33300   0.10600
O5   0.88300   0.15300   0.46800
O6   0.89000   0.42700   0.33500
O7   0.02400   0.07200   0.33000
O8   0.09800   0.34000   0.46800
O9   0.28300   0.69600   0.23500
O10   0.07300   0.68500   0.23000
O11   0.21100   0.71200   0.37200