# 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_mP44_14_2e_7e_2e-001

# Last updated on 2024/08/01

data_Ca8O28P8
_pd_phase_name Ca8O28P8
_cell_length_a  12.6599983020
_cell_length_b  8.5420000000
_cell_length_c  13.7377015410
_cell_angle_alpha  90.0000000000
_cell_angle_beta  157.2388090592
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
Ca1 1.0000000000 0.4915000000 0.8128000000 0.2567000000  Biso 1.0 Ca 4 e
Ca2 1.0000000000 0.1703000000 0.6142000000 0.7605000000  Biso 1.0 Ca 4 e
O3 1.0000000000 0.2011000000 0.4106000000 0.2648000000  Biso 1.0 O 4 e
O4 1.0000000000 0.2348000000 0.4611000000 0.4759000000  Biso 1.0 O 4 e
O5 1.0000000000 0.9602000000 0.1566000000 0.0161000000  Biso 1.0 O 4 e
O6 1.0000000000 0.7812000000 0.4046000000 0.0172000000  Biso 1.0 O 4 e
O7 1.0000000000 0.3961000000 0.1464000000 0.4786000000  Biso 1.0 O 4 e
O8 1.0000000000 0.9966000000 0.6537000000 0.1597000000  Biso 1.0 O 4 e
O9 1.0000000000 0.4082000000 0.2362000000 0.3195000000  Biso 1.0 O 4 e
P10 1.0000000000 0.2370000000 0.2334000000 0.2651000000  Biso 1.0 P 4 e
P11 1.0000000000 0.0503000000 0.4863000000 0.2301000000  Biso 1.0 P 4 e
