data_CaIn2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   4.96
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   94.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Tc
_chemical_formula_sum   'Ca1 In2 Tc1'
_cell_volume   88.58
_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  0.66  0.0  0.24  1.0
  In  In1  1  0.29  0.48  0.38  1.0
  In  In2  1  0.56  0.0  0.6  1.0
  Tc  Tc3  1  0.46  0.48  0.57  1.0

data_CaIn2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.96
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   94.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Tc
_chemical_formula_sum   'Ca1 In2 Tc1'
_cell_volume   88.58
_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  0.66  0.0  0.24  1.0
  In  In1  1  0.29  0.48  0.38  1.0
  In  In2  1  0.56  0.0  0.6  1.0
  Tc  Tc3  1  0.46  0.48  0.57  1.0

Ca In In Tc
Ca In In Tc 0 2 o o o 1 3 o o o 2 3 o o o 