data_Ca2TcPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   134.15
_cell_angle_beta   134.15
_cell_angle_gamma   66.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcPt
_chemical_formula_sum   'Ca2 Tc1 Pt1'
_cell_volume   86.03
_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  0.16  0.31  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.62  1.0
  Pt  Pt2  1  0.16  0.0  0.31  1.0

data_Ca2TcPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.54
_cell_angle_alpha   112.93
_cell_angle_beta   112.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcPt
_chemical_formula_sum   'Ca2 Tc1 Pt1'
_cell_volume   86.03
_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
  Ca  Ca1  1  0.15  0.31  0.15  1.0
  Tc  Tc2  1  0.62  0.62  0.62  1.0
  Pt  Pt3  1  0.31  0.15  0.15  1.0

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