data_CrTcSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   144.61
_cell_angle_beta   112.48
_cell_angle_gamma   78.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTcSe2
_chemical_formula_sum   'Cr1 Tc1 Se2'
_cell_volume   65.56
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.87  1.0
  Se  Se1  1  0.0  0.78  0.02  1.0
  Se  Se2  1  0.52  0.0  0.85  1.0

data_CrTcSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   67.52
_cell_angle_beta   72.31
_cell_angle_gamma   72.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTcSe2
_chemical_formula_sum   'Cr1 Tc1 Se2'
_cell_volume   65.56
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.87  1.0
  Se  Se2  1  0.0  0.48  0.85  1.0
  Se  Se3  1  0.78  -0.0  0.24  1.0

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