data_CaMnTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnTl2
_chemical_formula_sum   'Ca1 Mn1 Tl2'
_cell_volume   106.22
_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
  Ca  Ca0  1  0.0  0.0  0.88  1.0
  Mn  Mn1  1  0.46  0.0  0.86  1.0
  Tl  Tl2  1  0.0  0.0  0.3  1.0
  Tl  Tl3  1  0.46  0.0  0.26  1.0

data_CaMnTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnTl2
_chemical_formula_sum   'Ca1 Mn1 Tl2'
_cell_volume   106.22
_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
  Ca  Ca0  1  0.0  0.0  0.88  1.0
  Mn  Mn1  1  0.46  0.0  0.86  1.0
  Tl  Tl2  1  0.0  0.0  0.3  1.0
  Tl  Tl3  1  0.46  0.0  0.26  1.0

Ca Mn Tl Tl
Ca Mn Tl Tl 0 1 - o o 0 1 o o o 2 3 - o o 2 3 o o o 