data_Ca2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   9.8
_cell_length_c   9.8
_cell_angle_alpha   20.75
_cell_angle_beta   20.75
_cell_angle_gamma   20.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlFe
_chemical_formula_sum   'Ca2 Tl1 Fe1'
_cell_volume   103.3
_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  0.12  1.0
  Ca  Ca1  1  0.0  0.0  0.62  1.0
  Tl  Tl3  1  0.0  0.0  0.37  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_Ca2TlFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   3.53
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   102.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TlFe
_chemical_formula_sum   'Ca4 Tl2 Fe2'
_cell_volume   206.61
_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
  Ca  Ca0  2  -0.0  0.0  0.88  1.0
  Ca  Ca1  2  -0.0  0.0  0.38  1.0
  Tl  Tl2  2  -0.0  0.0  0.63  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Ca Ca Tl Fe
Ca Ca Tl Fe 0 3 o o o 0 2 o o o 1 2 o o o 