data_MnTlCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.7
_cell_length_b   7.7
_cell_length_c   7.7
_cell_angle_alpha   149.71
_cell_angle_beta   149.71
_cell_angle_gamma   43.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlCuSe2
_chemical_formula_sum   'Mn1 Tl1 Cu1 Se2'
_cell_volume   115.95
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.01  0.0  0.58  1.0
  Cu  Cu2  1  0.0  0.0  0.16  1.0
  Se  Se3  1  0.0  0.01  0.61  1.0
  Se  Se4  1  0.0  0.01  0.55  1.0

data_MnTlCuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   111.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnTlCuSe2
_chemical_formula_sum   'Mn2 Tl2 Cu2 Se4'
_cell_volume   231.89
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.07  0.5  0.57  1.0
  Cu  Cu2  2  0.16  0.0  0.16  1.0
  Se  Se3  2  0.05  0.5  0.54  1.0
  Se  Se4  2  0.1  0.5  0.59  1.0

Mn Tl Cu Se Se