data_[Ba1Sr2Nd1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4065]
_cell_length_b [4.2691]
_cell_length_c [7.4675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaSr2NdS4]
_chemical_formula_sum '[Ba1 Sr2 Nd1 S4]'
_cell_volume [222.9255]
_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
[
  Ba  Ba0  1  0.5000  0.5000  0.0000  1.0
  Sr  Sr1  1  0.0000  0.0000  0.0000  1.0
  Sr  Sr2  1  0.0000  0.5000  0.5000  1.0
  Nd  Nd3  1  0.5000  0.0000  0.5000  1.0
  S  S4  2  0.2459  0.0000  0.7315  1.0
  S  S5  2  0.2551  0.5000  0.2658  1.0
]