data_[Zr4Re4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Re  1.9000  1.3500  0.7125
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2529]
_cell_length_b [3.1067]
_cell_length_c [5.5632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrReC]
_chemical_formula_sum '[Zr4 Re4 C4]'
_cell_volume [170.5531]
_cell_formula_units_Z [4]
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
[
  Zr  Zr0  4  0.1124  0.0000  0.2995  1
  Re  Re1  4  0.1414  0.5000  0.8138  1
  C  C2  4  0.2481  0.5000  0.2444  1
]