data_CaTc2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   9.89
_cell_angle_alpha   16.49
_cell_angle_beta   16.49
_cell_angle_gamma   16.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2Pt
_chemical_formula_sum   'Ca1 Tc2 Pt1'
_cell_volume   67.94
_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  Tc2  1  0.0  0.0  0.11  1.0
  Tc  Tc3  1  0.0  0.0  0.15  1.0
  Pt  Pt1  1  0.0  0.0  0.63  1.0

data_CaTc2Pt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.91
_cell_length_b   2.84
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   99.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTc2Pt
_chemical_formula_sum   'Ca2 Tc4 Pt2'
_cell_volume   135.89
_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  0.0  1.0
  Tc  Tc1  2  0.0  0.0  0.85  1.0
  Tc  Tc2  2  0.0  0.0  0.89  1.0
  Pt  Pt3  2  0.0  0.0  0.37  1.0

Ca Tc Tc Pt
Ca Tc Tc Pt 0 1 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 