# 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:  BaNa2NiO8P2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2CD8E2_hP14_147_a_d_b_dg_d-001

# Last updated on 2024/08/01

data_Ba1Na2Ni1O8P2
_pd_phase_name Ba1Na2Ni1O8P2
_cell_length_a  5.2840000000
_cell_length_b  5.2840000000
_cell_length_c  6.9800000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-3'
_symmetry_Int_Tables_Number  147
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,-z
  5  y,-x+y,-z
  6  x-y,x,-z
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
Ba1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ba 1 a
Ni3 1.0000000000 0.0000000000 -0.0000000000 0.5000000000  Biso 1.0 Ni 1 b
Na2 1.0000000000 0.3333300000 0.6666700000 0.6782000000  Biso 1.0 Na 2 d
O4 1.0000000000 0.3333300000 0.6666700000 0.0265000000  Biso 1.0 O 2 d
P6 1.0000000000 0.3333300000 0.6666700000 0.2446600000  Biso 1.0 P 2 d
O5 1.0000000000 0.2312000000 0.8756000000 0.3212000000  Biso 1.0 O 6 g
