data_[La2Ta1Re1]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.0498]
_cell_length_b [5.3474]
_cell_length_c [5.6212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La2TaRe]
_chemical_formula_sum '[La2 Ta1 Re1]'
_cell_volume [89.6081]
_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  2  0.3226  0.0000  0.2381  1
  Ta  Ta1  1  0.0000  0.5000  0.5000  1
  Re  Re2  1  0.5000  0.5000  0.0000  1
]