# 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:  Ca2O7P2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B7C2_tP88_76_4a_14a_4a-001

# Last updated on 2024/08/01

data_Ca16O56P16
_pd_phase_name Ca16O56P16
_cell_length_a  6.6858000000
_cell_length_b  6.6858000000
_cell_length_c  24.1470000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{1}'
_symmetry_Int_Tables_Number  76
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -y,x,z+1/4
  4  y,-x,z+3/4
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 0.1374000000 0.2313000000 0.0000000000  Biso 1.0 Ca 4 a
Ca2 1.0000000000 0.1591000000 0.5447000000 0.2426200000  Biso 1.0 Ca 4 a
Ca3 1.0000000000 0.7895000000 0.7337000000 0.1380200000  Biso 1.0 Ca 4 a
Ca4 1.0000000000 0.3627000000 0.1054000000 0.1354800000  Biso 1.0 Ca 4 a
O10 1.0000000000 0.0519000000 0.1769000000 0.0953000000  Biso 1.0 O 4 a
O11 1.0000000000 0.8994000000 0.4088000000 0.1695000000  Biso 1.0 O 4 a
O12 1.0000000000 0.8537000000 0.7907000000 0.0433000000  Biso 1.0 O 4 a
O13 1.0000000000 0.1855000000 0.8795000000 0.9989000000  Biso 1.0 O 4 a
O14 1.0000000000 0.0229000000 0.5542000000 0.9751000000  Biso 1.0 O 4 a
O15 1.0000000000 0.1582000000 0.5873000000 0.0666000000  Biso 1.0 O 4 a
O16 1.0000000000 0.3450000000 0.4526000000 0.1474000000  Biso 1.0 O 4 a
O17 1.0000000000 0.4622000000 0.7756000000 0.1015000000  Biso 1.0 O 4 a
O18 1.0000000000 0.1474000000 0.7722000000 0.1572000000  Biso 1.0 O 4 a
O5 1.0000000000 0.4607000000 0.1584000000 0.0426000000  Biso 1.0 O 4 a
O6 1.0000000000 0.7727000000 0.1984000000 0.9867000000  Biso 1.0 O 4 a
O7 1.0000000000 0.5303000000 0.4921000000 0.9999000000  Biso 1.0 O 4 a
O8 1.0000000000 0.7395000000 0.3776000000 0.0789000000  Biso 1.0 O 4 a
O9 1.0000000000 0.7364000000 0.0873000000 0.1469000000  Biso 1.0 O 4 a
P19 1.0000000000 0.6213000000 0.3078000000 0.0234500000  Biso 1.0 P 4 a
P20 1.0000000000 0.8673000000 0.2534000000 0.1243100000  Biso 1.0 P 4 a
P21 1.0000000000 0.0463000000 0.7148000000 0.0186300000  Biso 1.0 P 4 a
P22 1.0000000000 0.2873000000 0.6462000000 0.1207400000  Biso 1.0 P 4 a
