data_global
_chemical_name_mineral 'Callaghanite'
loop_
_publ_author_name
'Brunton G D'
_journal_name_full 'American Mineralogist'
_journal_volume 58 
_journal_year 1973
_journal_page_first 965
_journal_page_last 965
_publ_section_title
;
 Refinement of the callaghanite structure
;
_database_code_amcsd 0000388
_chemical_formula_sum 'Cu2 Mg2 C O11 H10'
_cell_length_a 10.0060
_cell_length_b 11.7520
_cell_length_c 8.2132
_cell_angle_alpha 90
_cell_angle_beta 107.38
_cell_angle_gamma 90
_cell_volume 921.701
_exptl_crystal_density_diffrn      2.694
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu   0.04844   0.10820   0.45595
Mg   0.15640   0.31527   0.32767
C   0.00000   0.53950   0.25000
O1   0.11650   0.48600   0.27870
O2   0.00000   0.64870   0.25000
O-H1   0.01690   0.26480   0.09870
O-H2   0.11530   0.95110   0.49620
O-H3   0.22250   0.15247   0.41710
Wat   0.33280   0.32710   0.24810
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
Cu 0.00790 0.00637 0.01214 -0.00085 0.00330 0.00103
Mg 0.00721 0.00798 0.01130 -0.00017 0.00201 0.00107
C 0.01063 0.00770 0.01245 0.00000 0.00265 0.00000
O1 0.01155 0.00938 0.02583 0.00176 0.00265 0.00019
O2 0.01524 0.00749 0.03081 0.00000 0.00910 0.00000
O-H1 0.00979 0.00980 0.01152 -0.00057 0.00303 -0.00154
O-H2 0.01044 0.00931 0.01712 -0.00063 0.00497 0.00079
O-H3 0.00850 0.00987 0.01276 -0.00040 0.00372 0.00065
Wat 0.01293 0.01476 0.01743 0.00210 0.00796 0.00229