data_CaTcPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   3.75
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcPt2
_chemical_formula_sum   'Ca1 Tc1 Pt2'
_cell_volume   72.59
_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  Tc3  1  0.0  0.0  0.41  1.0
  Pt  Pt1  1  0.42  0.87  0.04  1.0
  Pt  Pt2  1  0.42  0.87  0.79  1.0

data_CaTcPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   3.75
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcPt2
_chemical_formula_sum   'Ca1 Tc1 Pt2'
_cell_volume   72.59
_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  0.0  0.0  0.41  1.0
  Pt  Pt2  1  0.42  0.87  0.04  1.0
  Pt  Pt3  1  0.42  0.87  0.79  1.0

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