data_CaTcBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   4.36
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   102.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcBi2
_chemical_formula_sum   'Ca1 Tc1 Bi2'
_cell_volume   101.34
_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  Ca2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.07  0.0  0.24  1.0
  Bi  Bi0  1  0.05  0.18  0.69  1.0
  Bi  Bi1  1  0.08  0.18  0.8  1.0

data_CaTcBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.36
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   102.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcBi2
_chemical_formula_sum   'Ca1 Tc1 Bi2'
_cell_volume   101.34
_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
  Tc  Tc1  1  0.07  0.0  0.24  1.0
  Bi  Bi2  1  0.05  0.18  0.69  1.0
  Bi  Bi3  1  0.08  0.18  0.8  1.0

Ca Tc Bi Bi
Ca Tc Bi Bi 0 3 o o - 0 1 o o o 2 3 o o o 