data_global
_chemical_name_mineral 'Paralstonite'
loop_
_publ_author_name
'Effenberger H'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1980 
_journal_year 1980
_journal_page_first 353
_journal_page_last 363
_publ_section_title
;
 Die kristallstruktur des minerals paralstonite, BaCa(CO3)2
;
_database_code_amcsd 0014766
_chemical_compound_source 'Cave-in-Rock District, Illinois, USA'
_chemical_formula_sum 'Ba Ca C2 O6'
_cell_length_a 8.692
_cell_length_b 8.692
_cell_length_c 6.148
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 402.257
_exptl_crystal_density_diffrn      3.683
_symmetry_space_group_name_H-M 'P 3 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '-y,x-y,z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba   0.68700   0.00000   0.00000   0.00975
Ca   0.35860   0.00000   0.50000   0.00481
C1   0.33333   0.66667   0.35600   0.01900
C2   0.33333   0.66667   0.81700   0.02280
C3   0.00000   0.00000   0.26700   0.00380
O1   0.19100   0.67700   0.35500   0.02533
O2   0.17300   0.51700   0.82200   0.02913
O3   0.15000   0.00100   0.25500   0.01520
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
Ba 0.01407 0.01062 0.01034 0.01062 0.00012 0.00023
Ca 0.00890 0.00201 0.00230 0.00201 -0.00012 -0.00023