data_BaIrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   98.19
_cell_angle_beta   98.19
_cell_angle_gamma   98.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrF6
_chemical_formula_sum   'Ba1 Ir1 F6'
_cell_volume   123.46
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.69  1.0
  F  F2  1  0.42  0.36  0.9  1.0
  F  F3  1  0.58  0.64  0.48  1.0
  F  F4  1  0.16  0.45  0.48  1.0
  F  F5  1  0.26  0.91  0.48  1.0
  F  F6  1  0.84  0.55  0.9  1.0
  F  F7  1  0.74  0.09  0.9  1.0

data_BaIrF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   98.19
_cell_angle_beta   98.19
_cell_angle_gamma   98.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrF6
_chemical_formula_sum   'Ba1 Ir1 F6'
_cell_volume   123.46
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.69  1.0
  F  F2  1  0.16  0.45  0.48  1.0
  F  F3  1  0.26  0.91  0.48  1.0
  F  F4  1  0.42  0.36  0.9  1.0
  F  F5  1  0.58  0.64  0.48  1.0
  F  F6  1  0.74  0.09  0.9  1.0
  F  F7  1  0.84  0.55  0.9  1.0

Ba Ir F F F F F F