# 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:  CaCrMnO6Sb

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABCD6E_tP40_86_e_c_ab_3g_d-001

# Last updated on 2024/08/01

data_CaCrMnO6Sb
_pd_phase_name CaCrMnO6Sb
_cell_length_a  7.6320000000
_cell_length_b  7.6320000000
_cell_length_c  7.6616000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}/n'
_symmetry_Int_Tables_Number  86
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,x+1/2,z+1/2
  4  y+1/2,-x,z+1/2
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z
  7  y,-x+1/2,-z+1/2
  8  -y+1/2,x,-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
Mn3 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 Mn 2 a
Mn4 1.0000000000 0.2500000000 0.2500000000 0.7500000000  Biso 1.0 Mn 2 b
Cr2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cr 4 c
Sb8 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Sb 4 d
Ca1 1.0000000000 0.7500000000 0.2500000000 0.2201000000  Biso 1.0 Ca 4 e
O5  1.0000000000 0.9590000000 0.5520000000 0.2396000000  Biso 1.0 O  8 g
O6  1.0000000000 0.7480000000 0.9498000000 0.5643000000  Biso 1.0 O  8 g
O7  1.0000000000 0.7480000000 0.0573000000 0.9655000000  Biso 1.0 O  8 g
