data_CaTlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   146.37
_cell_angle_beta   146.37
_cell_angle_gamma   48.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlFe
_chemical_formula_sum   'Ca1 Tl1 Fe1'
_cell_volume   64.11
_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  0.7  1.0
  Tl  Tl2  1  0.0  0.0  0.6  1.0
  Fe  Fe1  1  0.0  0.0  0.4  1.0

data_CaTlFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   114.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTlFe
_chemical_formula_sum   'Ca2 Tl2 Fe2'
_cell_volume   128.23
_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  0.2  0.5  0.7  1.0
  Tl  Tl1  2  0.1  0.5  0.6  1.0
  Fe  Fe2  2  0.4  0.0  0.4  1.0

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