# 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:  Cs3P7

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B7_tP40_76_3a_7a-001

# Last updated on 2024/08/01

data_Cs12P28
_pd_phase_name Cs12P28
_cell_length_a  9.0460000000
_cell_length_b  9.0460000000
_cell_length_c  16.7140000000
_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
Cs1 1.0000000000 0.7435000000 0.3852000000 0.0000000000  Biso 1.0 Cs 4 a
Cs2 1.0000000000 0.4169000000 0.7330000000 0.8359000000  Biso 1.0 Cs 4 a
Cs3 1.0000000000 0.0260000000 0.8404000000 0.9914000000  Biso 1.0 Cs 4 a
P10 1.0000000000 0.0110000000 0.2900000000 0.8400000000  Biso 1.0 P 4 a
P4 1.0000000000 0.7900000000 0.6000000000 0.8105000000  Biso 1.0 P 4 a
P5 1.0000000000 0.4430000000 0.0950000000 0.9470000000  Biso 1.0 P 4 a
P6 1.0000000000 0.1060000000 0.4730000000 0.8928000000  Biso 1.0 P 4 a
P7 1.0000000000 0.3570000000 0.0240000000 0.0610000000  Biso 1.0 P 4 a
P8 1.0000000000 0.6290000000 0.7940000000 0.0170000000  Biso 1.0 P 4 a
P9 1.0000000000 0.9980000000 0.3410000000 0.7049000000  Biso 1.0 P 4 a
