# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Calcite'
_chemical_formula_sum 'Ca C O3'
 
loop_
_publ_author_name
 'S. A. Markgraf'
 'R. J. Reeder'
_journal_name_full
;
American Mineralogist
;
_journal_volume 70
_journal_year 1985
_journal_page_first 590
_journal_page_last 600
_publ_Section_title
;
 High-temperature structure refinements of calcite and magnesite
;

# Found in  AMS Database

_aflow_proto 'ABC3_hR10_167_a_b_e' 
_aflow_params 'a,c/a,x3' 
_aflow_params_values '4.988,3.42040898156,0.5067' 
_aflow_Strukturbericht 'G0_1' 
_aflow_Pearson 'hR10' 

_symmetry_space_group_name_Hall "-R 3 2c"
_symmetry_space_group_name_H-M "R -3 c:H"
_symmetry_Int_Tables_number 167

_cell_length_a    4.98800
_cell_length_b    4.98800
_cell_length_c    17.06100
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z+1/2
5 -x,-x+y,-z+1/2
6 x-y,-y,-z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z+1/2
11 x,x-y,z+1/2
12 -x+y,y,z+1/2
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 y+1/3,x+2/3,-z+1/6
17 -x+1/3,-x+y+2/3,-z+1/6
18 x-y+1/3,-y+2/3,-z+1/6
19 -x+1/3,-y+2/3,-z+2/3
20 y+1/3,-x+y+2/3,-z+2/3
21 x-y+1/3,x+2/3,-z+2/3
22 -y+1/3,-x+2/3,z+1/6
23 x+1/3,x-y+2/3,z+1/6
24 -x+y+1/3,y+2/3,z+1/6
25 x+2/3,y+1/3,z+1/3
26 -y+2/3,x-y+1/3,z+1/3
27 -x+y+2/3,-x+1/3,z+1/3
28 y+2/3,x+1/3,-z+5/6
29 -x+2/3,-x+y+1/3,-z+5/6
30 x-y+2/3,-y+1/3,-z+5/6
31 -x+2/3,-y+1/3,-z+1/3
32 y+2/3,-x+y+1/3,-z+1/3
33 x-y+2/3,x+1/3,-z+1/3
34 -y+2/3,-x+1/3,z+5/6
35 x+2/3,x-y+1/3,z+5/6
36 -x+y+2/3,y+1/3,z+5/6
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1  C    6 a 0.00000 0.00000 0.25000 1.00000
Ca1 Ca   6 b 0.00000 0.00000 0.00000 1.00000
O1  O   18 e 0.74330 0.00000 0.25000 1.00000
