data_NaMgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   6.13
_cell_length_c   6.2
_cell_angle_alpha   78.55
_cell_angle_beta   89.8
_cell_angle_gamma   82.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgF3
_chemical_formula_sum   'Na2 Mg2 F6'
_cell_volume   106.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na8  1  0.49  0.56  0.09  1.0
  Na  Na9  1  0.21  0.43  0.89  1.0
  Mg  Mg6  1  0.73  0.94  0.51  1.0
  Mg  Mg7  1  0.03  0.35  0.48  1.0
  F  F0  1  0.15  0.93  0.8  1.0
  F  F1  1  0.3  0.98  0.22  1.0
  F  F2  1  0.8  0.14  0.48  1.0
  F  F3  1  0.65  0.61  0.19  1.0
  F  F4  1  0.84  0.81  0.51  1.0
  F  F5  1  0.43  0.96  0.75  1.0

data_NaMgF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   6.13
_cell_length_c   6.2
_cell_angle_alpha   78.55
_cell_angle_beta   89.8
_cell_angle_gamma   82.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgF3
_chemical_formula_sum   'Na2 Mg2 F6'
_cell_volume   106.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.21  0.43  0.89  1.0
  Na  Na1  1  0.49  0.56  0.09  1.0
  Mg  Mg2  1  0.03  0.35  0.48  1.0
  Mg  Mg3  1  0.73  0.94  0.51  1.0
  F  F4  1  0.15  0.93  0.8  1.0
  F  F5  1  0.3  0.98  0.22  1.0
  F  F6  1  0.43  0.96  0.75  1.0
  F  F7  1  0.65  0.61  0.19  1.0
  F  F8  1  0.8  0.14  0.48  1.0
  F  F9  1  0.84  0.81  0.51  1.0

Na Na Mg Mg F F F F F F
Na Na Mg Mg F F F F F F 0 7 o o o 0 1 o o - 0 5 o o o 2 8 o o o 2 5 + o o 2 5 o o o 2 6 o + o 3 6 - o o 4 9 o o o 4 5 o o + 5 8 - o o 5 8 o o o 5 6 - + o 5 6 o + o 5 7 o o o 