data_CaReTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.0
_cell_angle_alpha   108.22
_cell_angle_beta   108.22
_cell_angle_gamma   33.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReTc2
_chemical_formula_sum   'Ca1 Re1 Tc2'
_cell_volume   71.29
_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  0.16  0.0  0.4  1.0
  Re  Re1  1  0.87  0.0  0.85  1.0
  Tc  Tc2  1  0.99  0.0  0.05  1.0
  Tc  Tc3  1  0.48  0.0  0.79  1.0

data_CaReTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.0
_cell_length_c   5.21
_cell_angle_alpha   108.22
_cell_angle_beta   106.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReTc2
_chemical_formula_sum   'Ca1 Re1 Tc2'
_cell_volume   71.29
_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  0.16  1.0
  Tc  Tc1  1  0.0  0.05  0.99  1.0
  Tc  Tc2  1  0.0  0.79  0.48  1.0
  Re  Re3  1  0.0  0.85  0.87  1.0

Ca Re Tc Tc