data_[Mg2Ti1Ga3S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.7661]
_cell_length_b [3.7661]
_cell_length_c [24.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mg2TiGa3S8]
_chemical_formula_sum '[Mg2 Ti1 Ga3 S8]'
_cell_volume [304.0307]
_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
[
  Mg  Mg0  1  0.6667  0.3333  0.2500  1.0
  Mg  Mg1  1  0.6667  0.3333  0.7480  1.0
  Ti  Ti2  1  0.0000  0.0000  0.8969  1.0
  Ga  Ga3  1  0.0000  0.0000  0.3943  1.0
  Ga  Ga4  1  0.3333  0.6667  0.1056  1.0
  Ga  Ga5  1  0.3333  0.6667  0.6050  1.0
  S  S6  1  0.0000  0.0000  0.0655  1.0
  S  S7  1  0.0000  0.0000  0.3049  1.0
  S  S8  1  0.0000  0.0000  0.5656  1.0
  S  S9  1  0.0000  0.0000  0.8052  1.0
  S  S10  1  0.3333  0.6667  0.1950  1.0
  S  S11  1  0.3333  0.6667  0.4344  1.0
  S  S12  1  0.3333  0.6667  0.6947  1.0
  S  S13  1  0.3333  0.6667  0.9348  1.0
]