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 388
_chemical_formula_sum 'Cu2 Mg2 C O11 H10'
_cell_length_a 10.006
_cell_length_b 11.752
_cell_length_c 8.2132
_cell_angle_alpha 90.0
_cell_angle_beta 107.38
_cell_angle_gamma 90.0
_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  0.1082  0.45595
Mg   0.1564  0.31527  0.32767
C   0.0  0.5395  0.25
O1   0.1165  0.486  0.2787
O2   0.0  0.6487  0.25
O-H1   0.0169  0.2648  0.0987
O-H2   0.1153  0.9511  0.4962
O-H3   0.2225  0.15247  0.4171
Wat   0.3328  0.3271  0.2481
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   0.0079  0.00637  0.01214  -0.00085  0.0033  0.00103
Mg   0.00721  0.00798  0.0113  -0.00017  0.00201  0.00107
C   0.01063  0.0077  0.01245  0.0  0.00265  0.0
O1   0.01155  0.00938  0.02583  0.00176  0.00265  0.00019
O2   0.01524  0.00749  0.03081  0.0  0.0091  0.0
O-H1   0.00979  0.0098  0.01152  -0.00057  0.00303  -0.00154
O-H2   0.01044  0.00931  0.01712  -0.00063  0.00497  0.00079
O-H3   0.0085  0.00987  0.01276  -0.0004  0.00372  0.00065
Wat   0.01293  0.01476  0.01743  0.0021  0.00796  0.00229