data_GaH3NF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaH3NF3
_chemical_formula_sum   'Ga2 H6 N2 F6'
_cell_volume   133.94
_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
  Ga  Ga6  1  0.35  0.35  0.6  1.0
  Ga  Ga7  1  0.06  0.65  0.6  1.0
  H  H8  1  0.57  0.35  0.4  1.0
  H  H9  1  0.84  0.65  0.4  1.0
  H  H10  1  0.14  0.51  0.26  1.0
  H  H11  1  0.27  0.49  0.26  1.0
  H  H12  1  0.27  0.51  0.85  1.0
  H  H13  1  0.14  0.49  0.85  1.0
  N  N14  1  0.57  0.35  0.67  1.0
  N  N15  1  0.84  0.65  0.67  1.0
  F  F0  1  0.27  0.35  0.88  1.0
  F  F1  1  0.14  0.65  0.88  1.0
  F  F2  1  0.71  0.0  0.23  1.0
  F  F3  1  0.71  0.0  0.82  1.0
  F  F4  1  0.0  0.0  0.9  1.0
  F  F5  1  0.0  0.0  0.48  1.0

data_GaH3NF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaH3NF3
_chemical_formula_sum   'Ga2 H6 N2 F6'
_cell_volume   133.94
_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
  Ga  Ga0  1  0.35  0.4  0.65  1.0
  Ga  Ga1  1  0.65  0.4  0.94  1.0
  H  H2  1  0.35  0.6  0.43  1.0
  H  H3  1  0.49  0.15  0.86  1.0
  H  H4  1  0.49  0.74  0.73  1.0
  H  H5  1  0.51  0.15  0.73  1.0
  H  H6  1  0.51  0.74  0.86  1.0
  H  H7  1  0.65  0.6  0.16  1.0
  N  N8  1  0.35  0.33  0.43  1.0
  N  N9  1  0.65  0.33  0.16  1.0
  F  F10  1  0.0  0.1  0.0  1.0
  F  F11  1  0.0  0.18  0.29  1.0
  F  F12  1  0.0  0.52  0.0  1.0
  F  F13  1  0.0  0.77  0.29  1.0
  F  F14  1  0.35  0.12  0.73  1.0
  F  F15  1  0.65  0.12  0.86  1.0

Ga Ga H H H H H H N N F F F F F F
Ga Ga H H H H H H N N F F F F F F 0 5 o o o 0 10 o o o 0 2 o o o 0 8 o o o 1 9 - o o 1 7 o o o 1 11 o o o 1 3 - o o 1 15 o + o 2 8 o o o 3 9 o o o 3 12 o + o 4 5 o o o 6 7 o o o 6 10 o o o 6 11 o o o 7 11 o o o 8 13 o o o 9 12 o + o 9 15 + + o 11 15 o + o 12 13 o o - 12 15 + o o 13 14 + o o 