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小木虫(金币+0.5):给个红包，谢谢回帖交流
gavinliu7390(金币+3):谢谢指点！ 2010-04-02 12:37
不是点群，是空间群，
data_global
_chemical_name_mineral 'Perovskite'
loop_
_publ_author_name
'Yamanaka T'
'Hirai M'
'Komatsu Y'
_journal_name_full 'American Mineralogist'
_journal_volume 87
_journal_year 2002
_journal_page_first 1183
_journal_page_last 1189
_publ_section_title
;
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
Sample: CaTiO3, x = 0.0
;
_chemical_formula_sum 'Ca Ti O3'
_cell_length_a 5.4043
_cell_length_b 5.4224
_cell_length_c 7.6510
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 224.207
_exptl_crystal_density_diffrn 4.028
_symmetry_space_group_name_H-M 'P b n m'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,y,1/2-z'
'-x,-y,1/2+z'
'1/2+x,1/2-y,1/2+z'
'1/2-x,1/2+y,1/2-z'
'1/2-x,1/2+y,z'
'1/2+x,1/2-y,-z'
'-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.99160 0.01230 0.25000 0.00785
Ti 0.50000 0.00000 0.00000 0.00570
O1 0.05860 0.46870 0.25000 0.01520
O2 0.71300 0.28800 0.03710 0.01646 |
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