data_MgVSF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   6.31
_cell_length_c   7.47
_cell_angle_alpha   105.51
_cell_angle_beta   102.22
_cell_angle_gamma   100.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVSF5
_chemical_formula_sum   'Mg2 V2 S2 F10'
_cell_volume   241.43
_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  Mg0  1  0.57  0.15  0.77  1.0
  Mg  Mg1  1  0.58  0.24  0.61  1.0
  V  V2  1  0.19  0.86  0.12  1.0
  V  V3  1  0.49  0.31  0.55  1.0
  S  S4  1  0.93  0.76  0.83  1.0
  S  S5  1  0.95  0.26  0.49  1.0
  F  F6  1  0.93  0.86  0.61  1.0
  F  F7  1  0.74  0.83  0.29  1.0
  F  F8  1  0.37  0.46  0.58  1.0
  F  F9  1  0.97  0.86  0.25  1.0
  F  F10  1  0.6  0.48  0.7  1.0
  F  F11  1  0.75  0.39  0.3  1.0
  F  F12  1  0.13  0.06  0.59  1.0
  F  F13  1  0.06  0.71  0.86  1.0
  F  F14  1  0.79  0.33  0.45  1.0
  F  F15  1  0.99  0.29  0.73  1.0

data_MgVSF5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.61
_cell_length_b   6.31
_cell_length_c   7.47
_cell_angle_alpha   105.51
_cell_angle_beta   102.22
_cell_angle_gamma   100.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVSF5
_chemical_formula_sum   'Mg2 V2 S2 F10'
_cell_volume   241.43
_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  Mg0  1  0.57  0.15  0.77  1.0
  Mg  Mg1  1  0.58  0.24  0.61  1.0
  V  V2  1  0.19  0.86  0.12  1.0
  V  V3  1  0.49  0.31  0.55  1.0
  S  S4  1  0.93  0.76  0.83  1.0
  S  S5  1  0.95  0.26  0.49  1.0
  F  F6  1  0.06  0.71  0.86  1.0
  F  F7  1  0.13  0.06  0.59  1.0
  F  F8  1  0.37  0.46  0.58  1.0
  F  F9  1  0.6  0.48  0.7  1.0
  F  F10  1  0.74  0.83  0.29  1.0
  F  F11  1  0.75  0.39  0.3  1.0
  F  F12  1  0.79  0.33  0.45  1.0
  F  F13  1  0.93  0.86  0.61  1.0
  F  F14  1  0.97  0.86  0.25  1.0
  F  F15  1  0.99  0.29  0.73  1.0

Mg Mg V V S S F F F F F F F F F F