# 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:  BaMn2O6Sm

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C6D_oP80_62_2c_2d_2c5d_d-001

# Last updated on 2024/08/01

data_Ba8Mn16O48Sm8
_pd_phase_name Ba8Mn16O48Sm8
_cell_length_a  11.0829000000
_cell_length_b  15.2306000000
_cell_length_c  5.5420000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -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
Ba1 1.0000000000 0.1259500000 0.2500000000 0.7492000000  Biso 1.0 Ba 4 c
Ba2 1.0000000000 0.3738800000 0.2500000000 0.2519000000  Biso 1.0 Ba 4 c
O5 1.0000000000 0.1227000000 0.2500000000 0.2476000000  Biso 1.0 O 4 c
O6 1.0000000000 0.3918000000 0.2500000000 0.7840000000  Biso 1.0 O 4 c
Mn3 1.0000000000 0.8747100000 0.6222200000 0.7451000000  Biso 1.0 Mn 8 d
Mn4 1.0000000000 0.6253300000 0.6230600000 0.2433000000  Biso 1.0 Mn 8 d
O10 1.0000000000 0.7467000000 0.6285000000 0.4740000000  Biso 1.0 O 8 d
O11 1.0000000000 0.7501000000 0.6171000000 0.0002000000  Biso 1.0 O 8 d
O7 1.0000000000 0.8498000000 0.4990000000 0.7504000000  Biso 1.0 O 8 d
O8 1.0000000000 0.0000000000 0.6031000000 0.0070000000  Biso 1.0 O 8 d
O9 1.0000000000 0.9975000000 0.6068000000 0.5000000000  Biso 1.0 O 8 d
Sm12 1.0000000000 0.8710400000 0.4996100000 0.2443200000  Biso 1.0 Sm 8 d
