data_TlCrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21
_cell_length_b   9.21
_cell_length_c   9.21
_cell_angle_alpha   22.43
_cell_angle_beta   22.43
_cell_angle_gamma   22.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrSe2
_chemical_formula_sum   'Tl1 Cr1 Se2'
_cell_volume   99.64
_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  0.0  0.84  1.0
  Cr  Cr1  1  0.0  0.0  0.04  1.0
  Se  Se2  1  0.0  0.0  0.43  1.0
  Se  Se3  1  0.0  0.0  0.4  1.0

data_TlCrSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.2
_cell_length_b   3.58
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   102.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCrSe2
_chemical_formula_sum   'Tl2 Cr2 Se4'
_cell_volume   199.28
_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
  Tl  Tl0  2  -0.0  0.0  0.16  1.0
  Cr  Cr1  2  -0.0  0.0  0.96  1.0
  Se  Se2  2  0.0  0.0  0.6  1.0
  Se  Se3  2  0.0  0.0  0.57  1.0

Tl Cr Se Se