# 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:  As9Ca5Fe5Pt2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A9B5C5D2_tP42_85_c2g_cg_ag_bc-001

# Last updated on 2024/08/02

data_As18Ca10Fe10Pt4
_pd_phase_name As18Ca10Fe10Pt4
_cell_length_a  8.7330000000
_cell_length_b  8.7330000000
_cell_length_c  10.4810000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/n'
_symmetry_Int_Tables_Number  85
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -y+1/2,x,z
  4  y,-x+1/2,z
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z
  7  y+1/2,-x,-z
  8  -y,x+1/2,-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
Fe6 1.0000000000 0.2500000000 0.7500000000 0.0000000000  Biso 1.0 Fe 2 a
Pt8 1.0000000000 0.2500000000 0.7500000000 0.5000000000  Biso 1.0 Pt 2 b
As1 1.0000000000 0.2500000000 0.2500000000 0.1378000000  Biso 1.0 As 2 c
Ca4 1.0000000000 0.2500000000 0.2500000000 0.7294000000  Biso 1.0 Ca 2 c
Pt9 1.0000000000 0.2500000000 0.2500000000 0.4315500000  Biso 1.0 Pt 2 c
As2 1.0000000000 0.5102000000 0.6412600000 0.4830500000  Biso 1.0 As 8 g
As3 1.0000000000 0.3500900000 0.5486600000 0.8641000000  Biso 1.0 As 8 g
Ca5 1.0000000000 0.3456000000 0.5477000000 0.2582000000  Biso 1.0 Ca 8 g
Fe7 1.0000000000 0.1502000000 0.4495000000 0.0008000000  Biso 1.0 Fe 8 g
