data_[La2Pm1Sc1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pm  1.1300  1.8500  1.1100
  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 [6.9544]
_cell_length_b [3.9739]
_cell_length_c [7.0111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La2PmScS4]
_chemical_formula_sum '[La2 Pm1 Sc1 S4]'
_cell_volume [183.2681]
_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
[
  La  La0  1  0.0000  0.5000  0.5000  1
  La  La1  1  0.5000  0.0000  0.5000  1
  Pm  Pm2  1  0.5000  0.5000  0.0000  1
  Sc  Sc3  1  0.0000  0.0000  0.0000  1
  S  S4  2  0.2281  0.5000  0.2233  1
  S  S5  2  0.2427  0.0000  0.7680  1
]