data_global
_chemical_name_mineral 'Calciolangbeinite'
loop_
_publ_author_name
'Pekov I V'
'Zelenski M E'
'Zubkova N V'
'Yapaskurt V O'
'Chukanov N V'
'Belakovskiy D I'
'Pushcharovsky D Y'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 76 
_journal_year 2012
_journal_page_first 673
_journal_page_last 682
_publ_section_title
;
 Calciolangbeinite, K2Ca2(SO4)3, a new mineral from the Tolbachik volcano,
 Kamchatka, Russia
;
_database_code_amcsd 0018991
_chemical_compound_source 'Tolbachik volcano, Kamchatka, Russia'
_chemical_formula_sum 'K2 Ca1.325 Mg.67 S3 O12'
_cell_length_a 10.19
_cell_length_b 10.19
_cell_length_c 10.19
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1058.090
_exptl_crystal_density_diffrn      2.736
_symmetry_space_group_name_H-M 'P 21 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-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
K(1)   0.06709   0.06709   0.06709   1.00000   0.03940
K(2)   0.30130   0.30130   0.30130   1.00000   0.04260
CaM(1)   0.57913   0.57913   0.57913   0.62500   0.02600
MgM(1)   0.57913   0.57913   0.57913   0.37000   0.02600
CaM(2)   0.84035   0.84035   0.84035   0.70000   0.02870
MgM(2)   0.84035   0.84035   0.84035   0.30000   0.02870
S   0.62413   0.47372   0.26097   1.00000   0.02820
O(1)   0.66110   0.51210   0.39080   1.00000   0.08030
O(2)   0.73830   0.48330   0.17680   1.00000   0.08560
O(3)   0.57420   0.34050   0.25950   1.00000   0.07330
O(4)   0.52760   0.56320   0.20480   1.00000   0.08130