data_global
_chemical_name_mineral 'Santarosaite'
loop_
_publ_author_name
'Martinez-Ripoll M'
'Martinez-Carrera S'
'Garcia-Blanco S'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 27 
_journal_year 1971
_journal_page_first 677
_journal_page_last 681
_publ_section_title
;
 The crystal structure of copper metaborate, CuB2O4
;
_database_code_amcsd 0009389
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu B2 O4'
_cell_length_a 11.484
_cell_length_b 11.484
_cell_length_c 5.620
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 741.178
_exptl_crystal_density_diffrn      4.010
_symmetry_space_group_name_H-M 'I -4 2 d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-y,-x,3/4+z'
  '-y,1/2-x,1/4+z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-x,1/2+y,1/4-z'
  '1/2-x,+y,3/4-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+y,x,3/4+z'
  '+y,1/2+x,1/4+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'x,1/2-y,1/4-z'
  '1/2+x,-y,3/4-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1   0.00000   0.00000   0.50000   0.00950
Cu2   0.08150   0.25000   0.12500   0.00963
B1   0.18380   0.14840   0.69920   0.00127
B2  -0.00110   0.25000   0.62500   0.00127
O1   0.15900   0.07080   0.49810   0.00253
O2   0.25280   0.25000   0.62500   0.00253
O3   0.25000   0.08270   0.87500   0.01115
O4   0.07450   0.18900   0.79560   0.00253