data_[La4Re12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3611]
_cell_length_b [9.6393]
_cell_length_c [5.6802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaRe3]
_chemical_formula_sum '[La4 Re12]'
_cell_volume [293.5376]
_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
[
  La  La0  4  0.0024  0.2500  0.3550  1
  Re  Re1  8  0.2050  0.0269  0.8757  1
  Re  Re2  4  0.0539  0.7500  0.1595  1
]