#=====================================================================
# "Na2Ca3Al2F14: A new example of a structure with independent F,  - 
#   A new method of # comparison between fluorides and oxides 
#   of different formula"
#
# G. Courbion, G. Ferey
#
# Journal of Solid State Chemistry
# Volume 76, Issue 2, October 1988, Pages 426-431
#
# http://dx.doi.org/10.1016/0022-4596(88)90239-3
#
# Details from the paper:
# "Na2Ca3Al2F14 is cubic (space group l213) with a = 10.257(1)A and Z = 4"
#
# CIF generated by M. Suchomel at APS/ANL
# May 2013 using above citation information
#=======================================================================

data_NAC

_pd_phase_name	 "Na2Ca3Al2F14"
_cell_length_a                         10.251437
_cell_length_b                         10.251437
_cell_length_c                         10.251437
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           1077.34
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M         "I 21 3"
_chemical_formula_sum                  "Al2 Ca3 F14 Na2"
_chemical_formula_weight               486.16
_cell_formula_units_Z                  4

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
	Ca Ca1 0.46640(4) 0.0 0.25 1.0 Uiso 0.00655(5) 12
	Al Al1 0.24768(7) 0.24768(7) 0.24768(7) 1.0 Uiso 0.00534(10) 8
	Na Na1 0.08484(7) 0.08484(7) 0.08484(7) 1.0 Uiso 0.0222(4) 8
	F F1 0.13929(9) 0.30553(8) 0.12129(10) 1.0 Uiso 0.01 24
	F F2 0.36432(10) 0.36180(8) 0.18917(9) 1.0 Uiso 0.01 24
	F F3 0.46163(7) 0.46163(7) 0.46163(7) 1.0 Uiso 0.01 8

loop_ _atom_type_symbol
      _atom_type_number_in_cell
	Ca 12.0        
	Al  8.0        
	Na  8.0        
	F- 56.0     

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#


