data_[Lu4Mg4Mo4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Mg  1.3100  1.5000  0.8600
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5944]
_cell_length_b [7.6108]
_cell_length_c [10.7014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LuMgMoS4]
_chemical_formula_sum '[Lu4 Mg4 Mo4 S16]'
_cell_volume [618.5351]
_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
[
  Lu  Lu0  4  0.0000  0.0000  0.5000  1
  Mg  Mg1  4  0.0000  0.2500  0.8764  1
  Mo  Mo2  4  0.2500  0.2500  0.2500  1
  S  S3  8  0.0000  0.0260  0.2503  1
  S  S4  8  0.2433  0.7500  0.5137  1
]