data_Ca2NbRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   7.55
_cell_angle_alpha   94.56
_cell_angle_beta   94.56
_cell_angle_gamma   41.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbRe
_chemical_formula_sum   'Ca2 Nb1 Re1'
_cell_volume   103.47
_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
  Ca  Ca0  1  0.09  0.0  0.48  1.0
  Ca  Ca1  1  0.6  0.0  0.19  1.0
  Nb  Nb2  1  0.83  0.0  0.26  1.0
  Re  Re3  1  0.25  0.0  0.35  1.0

data_Ca2NbRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.55
_cell_length_c   7.55
_cell_angle_alpha   94.56
_cell_angle_beta   90.0
_cell_angle_gamma   110.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbRe
_chemical_formula_sum   'Ca2 Nb1 Re1'
_cell_volume   103.47
_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
  Ca  Ca0  1  0.0  0.4  0.81  1.0
  Ca  Ca1  1  0.0  0.91  0.52  1.0
  Nb  Nb2  1  0.0  0.17  0.74  1.0
  Re  Re3  1  0.0  0.75  0.65  1.0

Ca Ca Nb Re