# 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:  Ba3Zr2S7 (tetragonal)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A3B7C2_tP48_136_fj_2eghj_j-001

# Last updated on 2024/08/09

data_Ba3Zr2S7
_pd_phase_name Ba3Zr2S7
_cell_length_a  7.0565000000
_cell_length_b  7.0565000000
_cell_length_c  25.3710000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}/mnm'
_symmetry_Int_Tables_Number  136
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y+1/2,x+1/2,z+1/2
  4  y+1/2,-x+1/2,z+1/2
  5  -x+1/2,y+1/2,-z+1/2
  6  x+1/2,-y+1/2,-z+1/2
  7  y,x,-z
  8  -y,-x,-z
  9  -x,-y,-z
  10  x,y,-z
  11  y+1/2,-x+1/2,-z+1/2
  12  -y+1/2,x+1/2,-z+1/2
  13  x+1/2,-y+1/2,z+1/2
  14  -x+1/2,y+1/2,z+1/2
  15  -y,-x,z
  16  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
S1  1.0000000000 0.0000000000 0.0000000000 0.4159100000  Biso 1.0 S 4 e
S2  1.0000000000 0.0000000000 0.0000000000 0.1088900000  Biso 1.0 S 4 e
Ba3 1.0000000000 0.7538200000 0.7538200000 0.0000000000  Biso 1.0 Ba 4 f
S4  1.0000000000 0.2141000000 0.7859000000 0.0000000000  Biso 1.0 S 4 g
S5  1.0000000000 0.0000000000 0.5000000000 0.4045000000  Biso 1.0 S 8 h
Ba6 1.0000000000 0.2605100000 0.2605100000 0.8185400000  Biso 1.0 Ba 8 j
S7  1.0000000000 0.2218000000 0.2218000000 0.3020300000  Biso 1.0 S 8 j
Zr8 1.0000000000 0.2503100000 0.2503100000 0.4002500000  Biso 1.0 Zr 8 j
