data_[Ta2Re4Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Re  1.9000  1.3500  0.7125
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1271]
_cell_length_b [2.7838]
_cell_length_c [4.7627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaRe2Ni]
_chemical_formula_sum '[Ta2 Re4 Ni2]'
_cell_volume [119.0907]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.5000  1
  Re  Re1  4  0.2380  0.0000  0.2338  1
  Ni  Ni2  2  0.0000  0.5000  0.0000  1
]