data_[Ca3Re6Sb3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Re  1.9000  1.3500  0.7125
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2844]
_cell_length_b [4.2844]
_cell_length_c [17.7128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaRe2Sb]
_chemical_formula_sum '[Ca3 Re6 Sb3]'
_cell_volume [281.5786]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.7423  1
  Re  Re1  3  0.0000  0.0000  0.2700  1
  Re  Re2  3  0.0000  0.0000  0.9579  1
  Sb  Sb3  3  0.0000  0.0000  0.5303  1
]