# 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:  Ca2O4Si

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B8C_oP52_62_2d_4d_c-001

# Last updated on 2024/08/02

data_Ca16O32Si4
_pd_phase_name Ca16O32Si4
_cell_length_a  6.8709000000
_cell_length_b  5.6010000000
_cell_length_c  9.5563000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -x+1/2,y+1/2,z+1/2
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
Si7 1.0000000000 0.7831000000 0.2500000000 0.5891000000  Biso 1.0 Si 4 c
Ca1 1.0000000000 0.3326000000 0.2823000000 0.5732000000  Biso 1.0 Ca 8 d
Ca2 1.0000000000 0.9879000000 0.2952000000 0.2989000000  Biso 1.0 Ca 8 d
O3 1.0000000000 0.0050000000 0.3081000000 0.5545000000  Biso 1.0 O 8 d
O4 1.0000000000 0.7436000000 0.0308000000 0.7016000000  Biso 1.0 O 8 d
O5 1.0000000000 0.6658000000 0.1901000000 0.4449000000  Biso 1.0 O 8 d
O6 1.0000000000 0.7041000000 0.5030000000 0.6495000000  Biso 1.0 O 8 d
