data_global
_chemical_name_mineral 'Strontianite'
loop_
_publ_author_name
'Ye Y'
'Smyth J R'
'Boni P'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 707
_journal_page_last 712
_publ_section_title
;
 Crystal structure and thermal expansion of aragonite-group carbonates
 by single-crystal X-ray diffraction
 Note: T = 300 K
;
_database_code_amcsd 0018858
_chemical_compound_source 'Dreisteinfurt, Westphalia, Germany'
_chemical_formula_sum '(Sr.853 Ca.147) C O3'
_cell_length_a 5.0914
_cell_length_b 8.3519
_cell_length_c 5.9901
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 254.716
_exptl_crystal_density_diffrn      3.667
_symmetry_space_group_name_H-M 'P m c n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-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
Sr   0.25000   0.41598   0.75730   0.85300   0.01630
Ca   0.25000   0.41598   0.75730   0.14700   0.01630
C   0.25000   0.75740  -0.08600   1.00000   0.01500
O1   0.25000   0.91240  -0.09200   1.00000   0.01400
O2   0.46860   0.68040  -0.08540   1.00000   0.01310
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
Sr 0.01750 0.01760 0.01400 0.00000 0.00000 0.00010
Ca 0.01750 0.01760 0.01400 0.00000 0.00000 0.00010
C 0.02600 0.02000 0.00000 0.00000 0.00000 -0.00300
O1 0.01100 0.01600 0.01400 0.00000 0.00000 -0.00700
O2 0.01200 0.01500 0.01200 0.00000 -0.00200 -0.00300