data_Ca7Tc6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.62
_cell_length_b   11.62
_cell_length_c   11.62
_cell_angle_alpha   29.89
_cell_angle_beta   29.89
_cell_angle_gamma   29.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7Tc6
_chemical_formula_sum   'Ca7 Tc6'
_cell_volume   345.32
_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  0.51  0.86  0.91  1.0
  Ca  Ca1  1  0.0  0.27  0.91  1.0
  Ca  Ca2  1  0.49  0.86  0.91  1.0
  Ca  Ca3  1  0.49  0.14  0.38  1.0
  Ca  Ca4  1  0.51  0.14  0.38  1.0
  Ca  Ca5  1  0.0  0.73  0.38  1.0
  Ca  Ca6  1  0.0  0.0  0.0  1.0
  Tc  Tc7  1  0.0  0.0  0.89  1.0
  Tc  Tc8  1  0.0  0.0  0.39  1.0
  Tc  Tc9  1  0.0  0.0  0.1  1.0
  Tc  Tc10  1  0.0  0.0  0.19  1.0
  Tc  Tc11  1  0.0  0.0  0.74  1.0
  Tc  Tc12  1  0.0  0.0  0.55  1.0

data_Ca7Tc6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   11.62
_cell_angle_alpha   75.06
_cell_angle_beta   75.06
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7Tc6
_chemical_formula_sum   'Ca7 Tc6'
_cell_volume   345.32
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.14  0.09  0.26  1.0
  Ca  Ca2  1  0.14  0.09  0.28  1.0
  Ca  Ca3  1  0.27  0.62  0.11  1.0
  Ca  Ca4  1  0.73  0.09  0.18  1.0
  Ca  Ca5  1  0.86  0.62  0.01  1.0
  Ca  Ca6  1  0.86  0.62  0.02  1.0
  Tc  Tc7  1  0.0  0.11  0.89  1.0
  Tc  Tc8  1  0.0  0.26  0.74  1.0
  Tc  Tc9  1  0.0  0.45  0.55  1.0
  Tc  Tc10  1  0.0  0.61  0.39  1.0
  Tc  Tc11  1  0.0  0.81  0.19  1.0
  Tc  Tc12  1  0.0  0.9  0.1  1.0

Ca Ca Ca Ca Ca Ca Ca Tc Tc Tc Tc Tc Tc