data_[Nd2Tm1Sc1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7037]
_cell_length_b [3.8543]
_cell_length_c [6.9707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd2TmScS4]
_chemical_formula_sum '[Nd2 Tm1 Sc1 S4]'
_cell_volume [170.7041]
_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
[
  Nd  Nd0  1  0.0000  0.5000  0.5000  1
  Nd  Nd1  1  0.5000  0.0000  0.5000  1
  Tm  Tm2  1  0.5000  0.5000  0.0000  1
  Sc  Sc3  1  0.0000  0.0000  0.0000  1
  S  S4  2  0.2353  0.5000  0.2216  1
  S  S5  2  0.2538  0.0000  0.7751  1
]