# 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:  LaCa2Mn2O7

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2BC2D7_oC48_63_g_c_g_c2eg-001

# Last updated on 2024/08/14

data_LaCa2Mn2O7
_pd_phase_name LaCa2Mn2O7
_cell_length_a  19.2020000000
_cell_length_b  5.4561000000
_cell_length_c  5.4150000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmcm'
_symmetry_Int_Tables_Number  63
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y,-z+1/2
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y,z+1/2
  8  -x,y,z
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z+1/2
  11  -x+1/2,y+1/2,-z+1/2
  12  x+1/2,-y+1/2,-z
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z+1/2
  15  x+1/2,-y+1/2,z+1/2
  16  -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
La2 1.0000000000 0.0000000000 0.2503000000 0.2500000000  Biso 1.0 La 4 c
O4  1.0000000000 0.0000000000 0.6986000000 0.2500000000  Biso 1.0 O 4 c
O5  1.0000000000 0.3928000000 0.0000000000 0.0000000000  Biso 1.0 O 8 e
O6  1.0000000000 0.0883000000 0.0000000000 0.0000000000  Biso 1.0 O 8 e
Ca1 1.0000000000 0.3156000000 0.7348000000 0.2500000000  Biso 1.0 Ca 8 g
Mn3 1.0000000000 0.3997000000 0.2500000000 0.2500000000  Biso 1.0 Mn 8 g
O7  1.0000000000 0.3013000000 0.2906000000 0.2500000000  Biso 1.0 O 8 g
