data_Ca2TcB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   133.09
_cell_angle_beta   133.09
_cell_angle_gamma   68.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcB
_chemical_formula_sum   'Ca2 Tc1 B1'
_cell_volume   72.15
_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  0.06  0.0  0.13  1.0
  Ca  Ca2  1  0.0  0.06  0.13  1.0
  Tc  Tc3  1  0.0  0.0  0.27  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca2TcB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   124.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TcB
_chemical_formula_sum   'Ca4 Tc2 B2'
_cell_volume   144.3
_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  4  0.39  0.47  0.92  1.0
  Tc  Tc1  2  0.23  0.5  0.73  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Ca Ca Tc B
Ca Ca Tc B 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 