Created
October 23, 2017 06:30
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Test cif
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data_Ca2Al2SiO7 | |
_cell_length_a 7.716 | |
_cell_length_b 7.716 | |
_cell_length_c 5.089 | |
_cell_angle_alpha 90 | |
_cell_angle_beta 90 | |
_cell_angle_gamma 90 | |
_cell_volume 302.982 | |
_symmetry_space_group_name_H-M 'P -4 21 m' | |
_symmetry_int_tables_number 113 | |
loop_ | |
_space_group_symop_operation_xyz | |
x,y,z | |
1/2-y,1/2-x,z | |
y,-x,-z | |
1/2-x,1/2+y,-z | |
-x,-y,z | |
1/2+y,1/2+x,z | |
-y,x,-z | |
1/2+x,1/2-y,-z | |
loop_ | |
_atom_site_label | |
_atom_site_fract_x | |
_atom_site_fract_y | |
_atom_site_fract_z | |
_atom_site_occupancy | |
Ca1 0.33750 0.16250 0.51100 1.00000 | |
AlT1 0.00000 0.00000 0.00000 1.00000 | |
AlT2 0.14310 0.35690 0.95280 0.50000 | |
SiT2 0.14310 0.35690 0.95280 0.50000 | |
O1 0.50000 0.00000 0.18840 1.00000 | |
O2 0.14180 0.35820 0.28320 1.00000 | |
O3 0.08720 0.17060 0.80330 1.00000 |
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