# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988

# Chemical Composition:  ABC3_hR10_167_a_b_e-002 CCaO3 calcite G01

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3_hR10_167_a_b_e-002

# Last updated on 2024/08/01
data_C6Ca6O18
_pd_phase_name C6Ca6O18
_cell_length_a  4.9880000000
_cell_length_b  4.9880000000
_cell_length_c  17.0610000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R-3c'
_symmetry_Int_Tables_Number  167
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  y,x,-z+1/2
  5  x-y,-y,-z+1/2
  6  -x,-x+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+y,y,z+1/2
  12  x,x-y,z+1/2
  13  x+2/3,y+1/3,z+1/3
  14  -y+2/3,x-y+1/3,z+1/3
  15  -x+y+2/3,-x+1/3,z+1/3
  16  y+2/3,x+1/3,-z+5/6
  17  x-y+2/3,-y+1/3,-z+5/6
  18  -x+2/3,-x+y+1/3,-z+5/6
  19  -x+2/3,-y+1/3,-z+1/3
  20  y+2/3,-x+y+1/3,-z+1/3
  21  x-y+2/3,x+1/3,-z+1/3
  22  -y+2/3,-x+1/3,z+5/6
  23  -x+y+2/3,y+1/3,z+5/6
  24  x+2/3,x-y+1/3,z+5/6
  25  x+1/3,y+2/3,z+2/3
  26  -y+1/3,x-y+2/3,z+2/3
  27  -x+y+1/3,-x+2/3,z+2/3
  28  y+1/3,x+2/3,-z+1/6
  29  x-y+1/3,-y+2/3,-z+1/6
  30  -x+1/3,-x+y+2/3,-z+1/6
  31  -x+1/3,-y+2/3,-z+2/3
  32  y+1/3,-x+y+2/3,-z+2/3
  33  x-y+1/3,x+2/3,-z+2/3
  34  -y+1/3,-x+2/3,z+1/6
  35  -x+y+1/3,y+2/3,z+1/6
  36  x+1/3,x-y+2/3,z+1/6
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
C1 1.0000000000 0.0000000000 -0.0000000000 0.2500000000  Biso 1.0 C 6 a
Ca2 1.0000000000 0.0000000000 0.0000000000 -0.0000000000  Biso 1.0 Ca 6 b
O3 1.0000000000 0.2567000000 -0.0000000000 0.2500000000  Biso 1.0 O 18 e
