data_MnTlZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   133.4
_cell_angle_beta   133.4
_cell_angle_gamma   68.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlZn2
_chemical_formula_sum   'Mn1 Tl1 Zn2'
_cell_volume   71.25
_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  0.0  0.0  0.28  1.0
  Zn  Zn2  1  0.0  0.04  0.14  1.0
  Zn  Zn3  1  0.04  0.0  0.14  1.0

data_MnTlZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   124.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnTlZn2
_chemical_formula_sum   'Mn2 Tl2 Zn4'
_cell_volume   142.49
_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  0.0  0.0  0.28  1.0
  Zn  Zn2  4  0.48  0.48  0.1  1.0

Mn Tl Zn Zn
Mn Tl Zn Zn 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 