data_CaTc2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   137.43
_cell_angle_beta   137.43
_cell_angle_gamma   61.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2Pt
_chemical_formula_sum   'Ca1 Tc2 Pt1'
_cell_volume   68.41
_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  0.93  0.29  1.0
  Tc  Tc3  1  0.93  0.0  0.29  1.0
  Pt  Pt1  1  0.0  0.0  0.57  1.0

data_CaTc2Pt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   120.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTc2Pt
_chemical_formula_sum   'Ca2 Tc4 Pt2'
_cell_volume   136.82
_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  4  0.18  0.47  0.65  1.0
  Pt  Pt2  2  0.43  0.0  0.43  1.0

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