data_Te2PtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   66.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2PtSe
_chemical_formula_sum   'Te2 Pt1 Se1'
_cell_volume   95.78
_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
  Te  Te2  1  0.99  0.0  0.53  1.0
  Te  Te3  1  0.0  0.0  0.49  1.0
  Pt  Pt0  1  0.99  0.0  0.31  1.0
  Se  Se1  1  0.0  0.0  1.0  1.0

data_Te2PtSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.11
_cell_length_b   3.98
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   113.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Te2PtSe
_chemical_formula_sum   'Te2 Pt1 Se1'
_cell_volume   95.78
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Te  Te0  1  0.0  0.5  0.47  1.0
  Te  Te1  1  0.0  0.5  0.51  1.0
  Pt  Pt2  1  0.0  0.5  0.69  1.0
  Se  Se3  1  0.0  0.5  0.0  1.0

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