# 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:  Sr3Sc2O5Cl

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2B5C2D3_tI24_139_e_ag_e_be-001 

# Last updated on 2024/12/17

data_Sr3Sc2O5Cl
_pd_phase_name Sr3Sc2O5Cl
_cell_length_a  4.1075900000
_cell_length_b  4.1075900000
_cell_length_c  23.5848500000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4/mmm'
_symmetry_Int_Tables_Number  139
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  -x,y,-z
  6  x,-y,-z
  7  y,x,-z
  8  -y,-x,-z
  9  -x,-y,-z
  10  x,y,-z
  11  y,-x,-z
  12  -y,x,-z
  13  x,-y,z
  14  -x,y,z
  15  -y,-x,z
  16  y,x,z
  17  x+1/2,y+1/2,z+1/2
  18  -x+1/2,-y+1/2,z+1/2
  19  -y+1/2,x+1/2,z+1/2
  20  y+1/2,-x+1/2,z+1/2
  21  -x+1/2,y+1/2,-z+1/2
  22  x+1/2,-y+1/2,-z+1/2
  23  y+1/2,x+1/2,-z+1/2
  24  -y+1/2,-x+1/2,-z+1/2
  25  -x+1/2,-y+1/2,-z+1/2
  26  x+1/2,y+1/2,-z+1/2
  27  y+1/2,-x+1/2,-z+1/2
  28  -y+1/2,x+1/2,-z+1/2
  29  x+1/2,-y+1/2,z+1/2
  30  -x+1/2,y+1/2,z+1/2
  31  -y+1/2,-x+1/2,z+1/2
  32  y+1/2,x+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
O2  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O  2 a
Sr5 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Sr 2 b
Cl1 1.0000000000 0.0000000000 0.0000000000 0.7942500000  Biso 1.0 Cl 4 e
Sc4 1.0000000000 0.0000000000 0.0000000000 0.9165500000  Biso 1.0 Sc 4 e
Sr6 1.0000000000 0.0000000000 0.0000000000 0.6592300000  Biso 1.0 Sr 4 e
O3  1.0000000000 0.0000000000 0.5000000000 0.0938900000  Biso 1.0 O  8 g
