data_global
_chemical_name_mineral 'Margarite'
loop_
_publ_author_name
'Guggenheim S'
'Bailey S W'
_journal_name_full 'American Mineralogist'
_journal_volume 63 
_journal_year 1978
_journal_page_first 186
_journal_page_last 187
_publ_section_title
;
 Refinement of the margarite structure in subgroup symmetry: correction,
 further refinement, and comments
;
_database_code_amcsd 0000615
_chemical_formula_sum 'Ca Al4 Si2 O12 H2'
_cell_length_a 5.104
_cell_length_b 8.829
_cell_length_c 19.148
_cell_angle_alpha 90
_cell_angle_beta 95.5
_cell_angle_gamma 90
_cell_volume 858.898
_exptl_crystal_density_diffrn      3.079
_symmetry_space_group_name_H-M 'C 1 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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca   0.00000   0.09330   0.25000   1.00000   0.01013
Al1   0.74490   0.91770   0.99960   1.00000   0.00671
Al2   0.24880   0.08580  -0.00030   1.00000   0.00557
Si1   0.46230   0.92640   0.14220   0.50000   0.00583
Al1   0.46230   0.92640   0.14220   0.50000   0.00583
Si2   0.45440   0.25670   0.14450   0.50000   0.00279
Al2   0.45440   0.25670   0.14450   0.50000   0.00279
Si11   0.53360   0.07390   0.85510   0.50000   0.00747
Al11   0.53360   0.07390   0.85510   0.50000   0.00747
Si22   0.54670   0.74400   0.85760   0.50000   0.01127
Al22   0.54670   0.74400   0.85760   0.50000   0.01127
O1   0.96200   0.44450   0.05270   1.00000   0.00633
O2   0.39500   0.25440   0.05900   1.00000   0.00633
O-H1   0.44900   0.56960   0.05070   1.00000   0.00507
O3   0.36600   0.09740   0.17810   1.00000   0.01013
O4   0.26700   0.77820   0.16820   1.00000   0.00760
O5   0.28900   0.39240   0.17880   1.00000   0.00760
O11   0.04500   0.56140   0.94010   1.00000   0.00760
O22   0.61800   0.75020   0.94680   1.00000   0.00633
O-H11   0.54300   0.43960   0.94820   1.00000   0.01013
O33   0.63900   0.91720   0.82360   1.00000   0.00633
O44   0.71200   0.21490   0.83230   1.00000   0.00760
O55   0.73700   0.60620   0.82170   1.00000   0.00887