data_[Ti16Cr2Re4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0228]
_cell_length_b [4.4892]
_cell_length_c [6.9107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8CrRe2]
_chemical_formula_sum '[Ti16 Cr2 Re4]'
_cell_volume [350.7059]
_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
[
  Ti  Ti0  4  0.0592  0.0000  0.7196  1
  Ti  Ti1  4  0.0972  0.5000  0.4469  1
  Ti  Ti2  4  0.1334  0.0000  0.1840  1
  Ti  Ti3  4  0.1765  0.5000  0.9404  1
  Cr  Cr4  2  0.0000  0.5000  0.0000  1
  Re  Re5  4  0.2263  0.0000  0.6319  1
]