data_global
_chemical_name_mineral 'Kinoite'
loop_
_publ_author_name
'Laughon R B'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 193
_journal_page_last 200
_publ_section_title
;
 The crystal structure of kinoite
;
_database_code_amcsd 222
_chemical_formula_sum 'Cu2 Ca2 Si3 O12 H4'
_cell_length_a 6.991
_cell_length_b 12.884
_cell_length_c 5.655
_cell_angle_alpha 90.0
_cell_angle_beta 96.18
_cell_angle_gamma 90.0
_cell_volume 506.397
_exptl_crystal_density_diffrn  3.197
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1   0.4819  0.25  0.2179
Cu2   0.4884  0.25  0.7139
Ca   0.8461  0.1061  0.0269
Si1   0.2337  0.0803  0.4518
Si2   0.9432  0.25  0.5477
O1   0.8107  0.25  0.7624
O2   0.0847  0.1485  0.5901
O3   0.4348  0.1475  0.4573
O4   0.8344  0.25  0.2847
O5   0.1539  0.0498  0.1867
O6   0.7201  0.0189  0.3676
O7   0.5073  0.1475  0.9714
H1   0.4  0.08  0.98
H2   0.62  0.14  0.8
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
Cu1   0.01028  0.00589  0.00368  0.0  0.00109  0.0
Cu2   0.00808  0.00589  0.00336  0.0  -0.0003  0.0
Ca   0.00783  0.00505  0.00705  0.00068  -0.00059  -0.00055
Si1   0.00441  0.00589  0.00528  0.00045  -0.0002  -0.00018
Si2   0.00441  0.00505  0.00416  0.0  0.0003  0.0
O1   0.00954  0.0143  0.00432  0.0  0.00059  0.0
O2   0.01297  0.01177  0.01137  0.00272  0.00139  -0.00055
O3   0.00587  0.01093  0.00721  -0.00113  -0.00049  0.00037
O4   0.01738  0.01009  0.0048  0.0  0.0002  0.0
O5   0.01175  0.01009  0.00881  0.00045  -0.00168  -0.0011
O6   0.01395  0.00925  0.01249  0.00227  0.00148  0.00239
O7   0.01199  0.00925  0.00705  -0.00023  0.0003  0.00018