data_[La3Ta6Si3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ta  1.5000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0685]
_cell_length_b [3.0685]
_cell_length_c [30.0538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaTa2Si]
_chemical_formula_sum '[La3 Ta6 Si3]'
_cell_volume [245.0648]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5049  1
  Ta  Ta1  3  0.0000  0.0000  0.7422  1
  Ta  Ta2  3  0.0000  0.0000  0.9941  1
  Si  Si3  3  0.0000  0.0000  0.2587  1
]