data_[Nb2Re2Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Re  1.9000  1.3500  0.7125
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4863]
_cell_length_b [3.9371]
_cell_length_c [7.5114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbReSi2]
_chemical_formula_sum '[Nb2 Re2 Si4]'
_cell_volume [131.0077]
_cell_formula_units_Z [2]
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
[
  Nb  Nb0  2  0.4028  0.7500  0.7897  1
  Re  Re1  2  0.1116  0.7500  0.3734  1
  Si  Si2  2  0.1606  0.7500  0.0691  1
  Si  Si3  2  0.3494  0.2500  0.5159  1
]