data_[Mg4Mn4Ga4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [7.2792]
_cell_length_b [7.2792]
_cell_length_c [10.1563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [MgMnGaS4]
_chemical_formula_sum '[Mg4 Mn4 Ga4 S16]'
_cell_volume [538.1453]
_cell_formula_units_Z [4]
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  4  0.2551  0.5000  0.7500  1
  Mn  Mn1  4  0.2449  0.2449  0.3750  1
  Ga  Ga2  4  0.0000  0.2569  0.0000  1
  S  S3  8  0.0143  0.2435  0.7581  1
  S  S4  8  0.2427  0.4908  0.0021  1
]