data_[Sr4La4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  La  1.1000  1.9500  1.1720
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.2731]
_cell_length_b [3.3899]
_cell_length_c [20.4493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrLaB]
_chemical_formula_sum '[Sr4 La4 B4]'
_cell_volume [365.5417]
_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
[
  Sr  Sr0  2  0.0000  0.0000  0.0452  1
  Sr  Sr1  2  0.5000  0.0000  0.6747  1
  La  La2  2  0.0000  0.0000  0.7996  1
  La  La3  2  0.5000  0.0000  0.4255  1
  B  B4  2  0.5000  0.0000  0.2967  1
  B  B5  2  0.5000  0.0000  0.8191  1
]