# 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:  Ca5Ga2As6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B5C2_oP26_55_g2h_a2g_h-001

# Last updated on 2024/08/01

data_As12Ca10Ga4
_pd_phase_name As12Ca10Ga4
_cell_length_a  13.2240000000
_cell_length_b  11.3570000000
_cell_length_c  4.1380000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbam'
_symmetry_Int_Tables_Number  55
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-z
  7  x+1/2,-y+1/2,z
  8  -x+1/2,y+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
Ca4 1.0000000000 0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 Ca 2 a
As1 1.0000000000 0.1814000000 0.1609000000 0.0000000000  Biso 1.0 As 4 g
Ca5 1.0000000000 0.4865000000 0.1755000000 0.0000000000  Biso 1.0 Ca 4 g
Ca6 1.0000000000 0.2515000000 0.9107000000 0.0000000000  Biso 1.0 Ca 4 g
As2 1.0000000000 0.4023000000 0.3441000000 0.5000000000  Biso 1.0 As 4 h
As3 1.0000000000 0.4073000000 0.9811000000 0.5000000000  Biso 1.0 As 4 h
Ga7 1.0000000000 0.2868000000 0.1725000000 0.5000000000  Biso 1.0 Ga 4 h
