# 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:  As18Ca10Fe10Pt3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A9B5C5D2_aP42_2_9i_5i_5i_aei-001

# Last updated on 2024/08/02

data_As18Ca10Fe10Pt4
_pd_phase_name As18Ca10Fe10Pt4
_cell_length_a  8.7590000000
_cell_length_b  8.7590000000
_cell_length_c  10.6410000000
_cell_angle_alpha  94.7440000000
_cell_angle_beta  104.3350000000
_cell_angle_gamma  90.0440000000
_symmetry_space_group_name_H-M  'P-1'
_symmetry_Int_Tables_Number  2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,-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
Pt20 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Pt 1 a
Pt21 1.0000000000 0.5000000000 0.5000000000 0.0000000000  Biso 1.0 Pt 1 e
As1 1.0000000000 0.1108900000 0.5371500000 0.3673400000  Biso 1.0 As 2 i
As2 1.0000000000 0.5091300000 0.3339400000 0.3632900000  Biso 1.0 As 2 i
As3 1.0000000000 0.7076200000 0.7387300000 0.3632000000  Biso 1.0 As 2 i
As4 1.0000000000 0.6894300000 0.0629500000 0.6373700000  Biso 1.0 As 2 i
As5 1.0000000000 0.0924100000 0.8651700000 0.6366100000  Biso 1.0 As 2 i
As6 1.0000000000 0.7344000000 0.9009500000 0.0001200000  Biso 1.0 As 2 i
As7 1.0000000000 0.4011000000 0.7652000000 0.9993700000  Biso 1.0 As 2 i
As8 1.0000000000 0.2432000000 0.3819000000 0.9999000000  Biso 1.0 As 2 i
As9 1.0000000000 0.1184000000 0.7435000000 0.9999000000  Biso 1.0 As 2 i
Ca10 1.0000000000 0.3655000000 0.6218000000 0.2330000000  Biso 1.0 Ca 2 i
Ca11 1.0000000000 0.7745000000 0.4249000000 0.2352000000  Biso 1.0 Ca 2 i
Ca12 1.0000000000 0.4386000000 0.9798000000 0.7947000000  Biso 1.0 Ca 2 i
Ca13 1.0000000000 0.0284000000 0.1810000000 0.7658000000  Biso 1.0 Ca 2 i
Ca14 1.0000000000 0.1688000000 0.2278000000 0.2336000000  Biso 1.0 Ca 2 i
Fe15 1.0000000000 0.1521000000 0.0495000000 0.5001000000  Biso 1.0 Fe 2 i
Fe16 1.0000000000 0.2521000000 0.7518000000 0.4986000000  Biso 1.0 Fe 2 i
Fe17 1.0000000000 0.3494000000 0.4499000000 0.5004000000  Biso 1.0 Fe 2 i
Fe18 1.0000000000 0.0498000000 0.3483000000 0.4977000000  Biso 1.0 Fe 2 i
Fe19 1.0000000000 0.4516000000 0.1481000000 0.5012000000  Biso 1.0 Fe 2 i
Pt22 1.0000000000 0.9831300000 0.4944800000 0.9438800000  Biso 1.0 Pt 2 i
