data_NaCa2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   134.38
_cell_angle_beta   134.38
_cell_angle_gamma   66.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Re
_chemical_formula_sum   'Na1 Ca2 Re1'
_cell_volume   102.44
_cell_formula_units_Z   1
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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.92  1.0
  Ca  Ca1  1  0.0  0.28  0.46  1.0
  Re  Re3  1  0.28  0.0  0.46  1.0

data_NaCa2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.88
_cell_angle_alpha   112.81
_cell_angle_beta   112.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Re
_chemical_formula_sum   'Na1 Ca2 Re1'
_cell_volume   102.44
_cell_formula_units_Z   1
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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.08  0.0  0.08  1.0
  Ca  Ca2  1  0.82  0.28  0.82  1.0
  Re  Re3  1  0.54  0.0  0.82  1.0

Na Ca Ca Re