data_CaTlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.4
_cell_length_b   8.4
_cell_length_c   8.4
_cell_angle_alpha   23.38
_cell_angle_beta   23.38
_cell_angle_gamma   23.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlNi2
_chemical_formula_sum   'Ca1 Tl1 Ni2'
_cell_volume   81.92
_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  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.25  1.0
  Ni  Ni1  1  0.0  0.0  0.96  1.0
  Ni  Ni2  1  0.0  0.0  0.53  1.0

data_CaTlNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.9
_cell_length_b   3.4
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   103.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTlNi2
_chemical_formula_sum   'Ca2 Tl2 Ni4'
_cell_volume   163.83
_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  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.75  1.0
  Ni  Ni2  2  0.0  0.0  0.04  1.0
  Ni  Ni3  2  0.0  0.0  0.47  1.0

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