data_TcPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   133.51
_cell_angle_beta   133.51
_cell_angle_gamma   67.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPt2Se
_chemical_formula_sum   'Tc1 Pt2 Se1'
_cell_volume   63.95
_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
  Tc  Tc3  1  0.0  0.0  0.13  1.0
  Pt  Pt0  1  0.0  0.97  0.07  1.0
  Pt  Pt1  1  0.97  0.0  0.07  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TcPt2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   123.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcPt2Se
_chemical_formula_sum   'Tc2 Pt4 Se2'
_cell_volume   127.89
_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
  Tc  Tc0  2  0.37  0.5  0.87  1.0
  Pt  Pt1  4  0.42  0.48  0.9  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

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