data_CaTc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   23.49
_cell_angle_beta   23.49
_cell_angle_gamma   23.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2B
_chemical_formula_sum   'Ca1 Tc2 B1'
_cell_volume   64.08
_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  Ca1  1  0.0  0.0  0.25  1.0
  Tc  Tc2  1  0.0  0.0  0.37  1.0
  Tc  Tc3  1  0.0  0.0  0.12  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaTc2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   3.14
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   103.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTc2B
_chemical_formula_sum   'Ca2 Tc4 B2'
_cell_volume   128.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.75  1.0
  Tc  Tc1  2  0.0  0.0  0.63  1.0
  Tc  Tc2  2  0.0  0.0  0.88  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Ca Tc Tc B