data_TlCo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   6.18
_cell_angle_alpha   113.83
_cell_angle_beta   113.83
_cell_angle_gamma   57.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCo2Se
_chemical_formula_sum   'Tl1 Co2 Se1'
_cell_volume   69.34
_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
  Tl  Tl3  1  0.98  0.0  0.74  1.0
  Co  Co0  1  0.39  0.0  0.77  1.0
  Co  Co1  1  0.57  0.0  0.72  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TlCo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.87
_cell_length_c   5.82
_cell_angle_alpha   76.33
_cell_angle_beta   71.4
_cell_angle_gamma   61.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCo2Se
_chemical_formula_sum   'Tl1 Co2 Se1'
_cell_volume   69.34
_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
  Tl  Tl0  1  0.0  0.23  0.74  1.0
  Co  Co1  1  0.0  0.62  0.77  1.0
  Co  Co2  1  0.0  0.85  0.72  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Tl Co Co Se