data_global
_chemical_name_mineral 'Shortite'
loop_
_publ_author_name
'Dickens B'
'Hyman A'
'Brown W E'
_journal_name_full 'Journal of Research of the National Bureau of Standards - Physics and Chemistry'
_journal_volume 75A 
_journal_year 1971
_journal_page_first 129
_journal_page_last 135
_publ_section_title
;
 Crystal structure of Ca2Na2(CO3)3 (shortite)
 Note: Y- and z-coordinates of Ca adjusted to match reported bond lengths
;
_database_code_amcsd 0013288
_chemical_formula_sum 'Ca2 Na2 C3 O9'
_cell_length_a 4.947
_cell_length_b 11.032
_cell_length_c 7.108
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 387.921
_exptl_crystal_density_diffrn      2.621
_symmetry_space_group_name_H-M 'A m m 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '-x,y,z'
  '-x,1/2+y,1/2+z'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.50000   0.21650   0.99600
Na1   0.00000   0.00000   0.92630
Na2   0.50000   0.00000   0.61220
C1   0.00000   0.29610   0.16970
O1   0.00000   0.19850   0.07420
O2   0.22610   0.34560   0.21520
C2   0.50000   0.00000   0.22530
O3   0.50000   0.00000   0.04150
O4   0.50000   0.10130   0.31110
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
Ca 0.00823 0.00608 0.00735 0.00000 0.00000 -0.00013
Na1 0.01609 0.01228 0.01950 0.00000 0.00000 0.00000
Na2 0.01457 0.00874 0.01457 0.00000 0.00000 0.00000
C1 0.00722 0.01064 0.00811 0.00000 0.00000 -0.00051
O1 0.01368 0.01710 0.01824 0.00000 0.00000 -0.01026
O2 0.00747 0.01292 0.01368 0.00000 0.00000 -0.00025
C2 0.01393 0.00735 0.00811 0.00000 0.00000 0.00000
O3 0.02153 0.00760 0.00773 0.00000 0.00000 0.00000
O4 0.02660 0.00722 0.01254 0.00000 0.00000 -0.00291