data_global
_chemical_name_mineral 'Aragonite'
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, low-temperature experiment
;
_database_code_amcsd 0018851
_chemical_compound_source 'natural, unknown locality'
_chemical_formula_sum '(Ca.997 Sr.003) C O3'
_cell_length_a 4.9596
_cell_length_b 7.9644
_cell_length_c 5.7416
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 226.795
_exptl_crystal_density_diffrn      2.935
_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
Ca   0.25000   0.41500   0.75960   0.99700   0.01500
Sr   0.25000   0.41500   0.75960   0.00300   0.01500
C   0.25000   0.76200  -0.08800   1.00000   0.01700
O1   0.25000   0.92350  -0.09510   1.00000   0.01800
O2   0.47500   0.68040  -0.08700   1.00000   0.01600
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
Ca 0.02200 0.01600 0.00900 0.00000 0.00000 -0.00040
Sr 0.02200 0.01600 0.00900 0.00000 0.00000 -0.00040
C 0.01700 0.03300 0.00000 0.00000 0.00000 -0.00400
O1 0.03200 0.00800 0.01500 0.00000 0.00000 0.00100
O2 0.01400 0.01900 0.01400 0.00400 0.00200 -0.00100