# 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:  CaO4W scheelite H04

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_tI24_88_a_f_b-003

# Last updated on 2024/08/01

data_Ca4O16W4
_pd_phase_name Ca4O16W4
_cell_length_a  5.2429000000
_cell_length_b  5.2429000000
_cell_length_c  11.3737000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4_{1}/a'
_symmetry_Int_Tables_Number  88
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -y+3/4,x+1/4,z+1/4
  4  y+3/4,-x+3/4,z+3/4
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  y+1/4,-x+3/4,-z+3/4
  8  -y+1/4,x+1/4,-z+1/4
  9  x+1/2,y+1/2,z+1/2
  10  -x,-y+1/2,z
  11  -y+1/4,x+3/4,z+3/4
  12  y+1/4,-x+1/4,z+1/4
  13  -x+1/2,-y+1/2,-z+1/2
  14  x,y+1/2,-z
  15  y+3/4,-x+1/4,-z+1/4
  16  -y+3/4,x+3/4,-z+3/4
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
Ca1 1.0000000000 0.0000000000 0.2500000000 0.1250000000  Biso 1.0 Ca 4 a
W3 1.0000000000 -0.0000000000 0.2500000000 0.6250000000  Biso 1.0 W 4 b
O2 1.0000000000 0.6488000000 0.5038000000 0.2159000000  Biso 1.0 O 16 f
