data_[La3Zr3Re6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9620]
_cell_length_b [2.9620]
_cell_length_c [31.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaZrRe2]
_chemical_formula_sum '[La3 Zr3 Re6]'
_cell_volume [240.7024]
_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  0.2581  1
  Zr  Zr1  3  0.0000  0.0000  0.4884  1
  Re  Re2  3  0.0000  0.0000  0.0114  1
  Re  Re3  3  0.0000  0.0000  0.7421  1
]