# 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:  CaO3Si wollastonite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C_aP30_2_3i_9i_3i-001

# Last updated on 2024/08/01

data_Ca6O18Si6
_pd_phase_name Ca6O18Si6
_cell_length_a  7.9400000000
_cell_length_b  7.3200000000
_cell_length_c  7.0700000000
_cell_angle_alpha  90.0333300000
_cell_angle_beta  95.3666700000
_cell_angle_gamma  103.4333300000
_symmetry_space_group_name_H-M  'P-1'
_symmetry_Int_Tables_Number  2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,-z
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
Ca1 1.0000000000 0.1985000000 0.4228000000 0.7608000000  Biso 1.0 Ca 2 i
Ca2 1.0000000000 0.2027000000 0.9293000000 0.7640000000  Biso 1.0 Ca 2 i
Ca3 1.0000000000 0.4966000000 0.2495000000 0.4720000000  Biso 1.0 Ca 2 i
O10 1.0000000000 0.2732000000 0.5118000000 0.0919000000  Biso 1.0 O 2 i
O11 1.0000000000 0.2713000000 0.8717000000 0.0940000000  Biso 1.0 O 2 i
O12 1.0000000000 0.2188000000 0.1784000000 0.2228000000  Biso 1.0 O 2 i
O4 1.0000000000 0.4291000000 0.2314000000 0.8019000000  Biso 1.0 O 2 i
O5 1.0000000000 0.4008000000 0.7259000000 0.8302000000  Biso 1.0 O 2 i
O6 1.0000000000 0.3037000000 0.4635000000 0.4641000000  Biso 1.0 O 2 i
O7 1.0000000000 0.3017000000 0.9374000000 0.4655000000  Biso 1.0 O 2 i
O8 1.0000000000 0.0154000000 0.6254000000 0.7343000000  Biso 1.0 O 2 i
O9 1.0000000000 0.0175000000 0.1319000000 0.7353000000  Biso 1.0 O 2 i
Si13 1.0000000000 0.1852000000 0.3870000000 0.2687000000  Biso 1.0 Si 2 i
Si14 1.0000000000 0.1849000000 0.9545000000 0.2692000000  Biso 1.0 Si 2 i
Si15 1.0000000000 0.3970000000 0.7235000000 0.0560000000  Biso 1.0 Si 2 i
