# 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:  Ca6Na2O15Si4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B2C15D4_mP54_7_6a_2a_15a_4a-001

# Last updated on 2024/08/01

data_Ca12Na4O30Si8
_pd_phase_name Ca12Na4O30Si8
_cell_length_a  9.0112000000
_cell_length_b  7.3171000000
_cell_length_c  10.9723000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  107.7200000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pc'
_symmetry_Int_Tables_Number  7
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,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
Ca1 1.0000000000 0.6591000000 0.2658000000 0.9233800000  Biso 1.0 Ca 2 a
Ca2 1.0000000000 0.3218000000 0.5047100000 0.8269000000  Biso 1.0 Ca 2 a
Ca3 1.0000000000 0.6852000000 0.0044000000 0.6671000000  Biso 1.0 Ca 2 a
Ca4 1.0000000000 0.0022000000 0.2541000000 0.7264200000  Biso 1.0 Ca 2 a
Ca5 1.0000000000 0.0033000000 0.7531000000 0.6874900000  Biso 1.0 Ca 2 a
Ca6 1.0000000000 0.3446000000 0.2291000000 0.0951400000  Biso 1.0 Ca 2 a
Na7 1.0000000000 0.6821000000 0.7180000000 0.9259000000  Biso 1.0 Na 2 a
Na8 1.0000000000 0.3269000000 0.2144000000 0.5877000000  Biso 1.0 Na 2 a
O10 1.0000000000 0.7334000000 0.3166000000 0.6707000000  Biso 1.0 O 2 a
O11 1.0000000000 0.7369000000 0.6918000000 0.6766000000  Biso 1.0 O 2 a
O12 1.0000000000 0.9357000000 0.9941000000 0.8138000000  Biso 1.0 O 2 a
O13 1.0000000000 0.2837000000 0.8148000000 0.8126000000  Biso 1.0 O 2 a
O14 1.0000000000 0.0723000000 0.5119000000 0.8465000000  Biso 1.0 O 2 a
O15 1.0000000000 0.5030000000 0.4776000000 0.0220000000  Biso 1.0 O 2 a
O16 1.0000000000 0.4718000000 0.9759000000 0.4971000000  Biso 1.0 O 2 a
O17 1.0000000000 0.8268000000 0.0159000000 0.0177000000  Biso 1.0 O 2 a
O18 1.0000000000 0.9989000000 0.7477000000 0.0003000000  Biso 1.0 O 2 a
O19 1.0000000000 0.5012000000 0.0147000000 0.7660000000  Biso 1.0 O 2 a
O20 1.0000000000 0.5440000000 0.5016000000 0.7679000000  Biso 1.0 O 2 a
O21 1.0000000000 0.2693000000 0.1924000000 0.8090000000  Biso 1.0 O 2 a
O22 1.0000000000 0.1282000000 0.0697000000 0.0515000000  Biso 1.0 O 2 a
O23 1.0000000000 0.8862000000 0.4252000000 0.9884000000  Biso 1.0 O 2 a
O9 1.0000000000 0.1793000000 0.4832000000 0.1037000000  Biso 1.0 O 2 a
Si24 1.0000000000 0.6336000000 0.5049000000 0.6619000000  Biso 1.0 Si 2 a
Si25 1.0000000000 0.3729000000 0.9913000000 0.3444000000  Biso 1.0 Si 2 a
Si26 1.0000000000 0.9737000000 0.9677000000 0.9653000000  Biso 1.0 Si 2 a
Si27 1.0000000000 0.0333000000 0.5304000000 0.9794000000  Biso 1.0 Si 2 a
