# 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:  B2CaO4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC4_oP84_33_6a_3a_12a-001

# Last updated on 2024/08/01

data_B24Ca12O48
_pd_phase_name B24Ca12O48
_cell_length_a  11.3800000000
_cell_length_b  6.3070000000
_cell_length_c  11.3040000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pna2_{1}'
_symmetry_Int_Tables_Number  33
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x+1/2,-y+1/2,z
  4  -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
B1 1.0000000000 0.1401000000 0.2529000000 0.5390000000  Biso 1.0 B 4 a
B2 1.0000000000 0.2510000000 0.4193000000 0.0515000000  Biso 1.0 B 4 a
B3 1.0000000000 0.2131000000 0.1191000000 0.7403000000  Biso 1.0 B 4 a
B4 1.0000000000 0.3222000000 0.1006000000 0.9442000000  Biso 1.0 B 4 a
B5 1.0000000000 0.4658000000 0.0183000000 0.4800000000  Biso 1.0 B 4 a
B6 1.0000000000 0.4748000000 0.3758000000 0.2477000000  Biso 1.0 B 4 a
Ca7 1.0000000000 0.0735100000 0.0504300000 0.0000000000  Biso 1.0 Ca 4 a
Ca8 1.0000000000 0.0325700000 0.6599500000 0.2338600000  Biso 1.0 Ca 4 a
Ca9 1.0000000000 0.2530900000 0.1128800000 0.2795500000  Biso 1.0 Ca 4 a
O10 1.0000000000 0.2657000000 0.1944000000 0.0459000000  Biso 1.0 O 4 a
O11 1.0000000000 0.2171000000 0.4704000000 0.1734000000  Biso 1.0 O 4 a
O12 1.0000000000 0.0717000000 0.0297000000 0.2009000000  Biso 1.0 O 4 a
O13 1.0000000000 0.4547000000 0.1715000000 0.2567000000  Biso 1.0 O 4 a
O14 1.0000000000 0.2009000000 0.3750000000 0.4486000000  Biso 1.0 O 4 a
O15 1.0000000000 0.1456000000 0.0322000000 0.5116000000  Biso 1.0 O 4 a
O16 1.0000000000 0.0061000000 0.3009000000 0.5305000000  Biso 1.0 O 4 a
O17 1.0000000000 0.1734000000 0.2946000000 0.6635000000  Biso 1.0 O 4 a
O18 1.0000000000 0.1069000000 0.0220000000 0.7981000000  Biso 1.0 O 4 a
O19 1.0000000000 0.2870000000 0.2046000000 0.8336000000  Biso 1.0 O 4 a
O20 1.0000000000 0.4563000000 0.1370000000 0.9458000000  Biso 1.0 O 4 a
O21 1.0000000000 0.1504000000 0.4768000000 0.9668000000  Biso 1.0 O 4 a
