data_MnTlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   147.95
_cell_angle_beta   147.95
_cell_angle_gamma   45.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlCu
_chemical_formula_sum   'Mn1 Tl1 Cu1'
_cell_volume   52.96
_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  Mn1  1  0.0  0.0  0.8  1.0
  Tl  Tl2  1  0.0  0.0  0.57  1.0
  Cu  Cu0  1  0.0  0.0  0.19  1.0

data_MnTlCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   112.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnTlCu
_chemical_formula_sum   'Mn2 Tl2 Cu2'
_cell_volume   105.92
_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  0.3  0.5  0.8  1.0
  Tl  Tl1  2  0.07  0.5  0.57  1.0
  Cu  Cu2  2  0.19  0.0  0.19  1.0

Mn Tl Cu
Mn Tl Cu 0 1 o o o 0 2 o o + 1 2 o o o 