# 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 (orthorhombic)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A3B7C2_oC48_66_el_f2gl_l-001

# Last updated on 2024/08/09

data_Ba3Zr2S7
_pd_phase_name Ba3Zr2S7
_cell_length_a  25.4923000000
_cell_length_b  7.0697000000
_cell_length_c  7.0269000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cccm'
_symmetry_Int_Tables_Number  66
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z+1/2
  4  x,-y,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  7  x,-y,z+1/2
  8  -x,y,z+1/2
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z
  11  -x+1/2,y+1/2,-z+1/2
  12  x+1/2,-y+1/2,-z+1/2
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z
  15  x+1/2,-y+1/2,z+1/2
  16  -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 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 Ba 4 e
S3  1.0000000000 0.2500000000 0.7500000000 0.0000000000  Biso 1.0 S 4 f
S4  1.0000000000 0.6590000000 0.0000000000 0.2500000000  Biso 1.0 S 8 g
S5  1.0000000000 0.8500000000 0.0000000000 0.2500000000  Biso 1.0 S 8 g
Ba2 1.0000000000 0.4318000000 0.2460000000 0.0000000000  Biso 1.0 Ba 8 l
S6  1.0000000000 0.0520000000 0.7190000000 0.0000000000  Biso 1.0 S 8 l
Zr7 1.0000000000 0.1590000000 0.7610000000 0.0000000000  Biso 1.0 Zr 8 l
