data_global
_chemical_name_mineral 'Calciborite'
loop_
_publ_author_name
'Shashkin D N'
'Simonov M A'
'Belov N V'
_journal_name_full 'Doklady Akademii Nauk SSSR'
_journal_volume 195 
_journal_year 1970
_journal_page_first 345
_journal_page_last 348
_publ_section_title
;
 Crystal structure of calciborite CaB2O4=Ca2[BO3BO]2
;
_database_code_amcsd 0012450
_chemical_formula_sum 'Ca B2 O4'
_cell_length_a 8.38
_cell_length_b 13.82
_cell_length_c 5.006
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 579.753
_exptl_crystal_density_diffrn      2.880
_symmetry_space_group_name_H-M 'P c c n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,1/2-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
_atom_site_U_iso_or_equiv
Ca   0.38600   0.14300   0.12300   0.00709
B1   0.53700   0.13900   0.62400   0.00709
B2   0.74200   0.05200   0.36500   0.00709
O1   0.39100   0.18500   0.63300   0.00709
O2   0.74200  -0.00900   0.11400   0.00709
O3   0.59600   0.11200   0.36500   0.00709
O4   0.88500   0.11200   0.37800   0.00709