#=============================================================================
# "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 rom the paper:
# "Na2Ca3Al2F14 is cubic (space group l213) with a = 10.257(1) Å and Z =4"
#============================================================================

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--#