data_MgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgF3
_chemical_formula_sum   'Mg2 F6'
_cell_volume   72.63
_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
  Mg  Mg6  1  0.23  0.29  0.16  1.0
  Mg  Mg7  1  0.0  0.58  0.05  1.0
  F  F0  1  0.0  0.33  0.16  1.0
  F  F1  1  0.92  0.2  0.16  1.0
  F  F2  1  0.08  0.2  0.16  1.0
  F  F3  1  0.15  0.66  0.05  1.0
  F  F4  1  0.32  0.66  0.05  1.0
  F  F5  1  0.23  0.54  0.05  1.0

data_MgF3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.21
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgF3
_chemical_formula_sum   'Mg2 F6'
_cell_volume   72.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mg  Mg0  2  0.05  0.12  0.86  1.0
  F  F1  2  0.05  0.8  0.77  1.0
  F  F2  2  0.05  0.88  0.89  1.0
  F  F3  2  0.05  0.97  0.77  1.0

Mg Mg F F F F F F
Mg Mg F F F F F F 0 4 o o o 1 5 o o o 2 3 - o o 6 7 o o o 