data_CaTlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   43.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlNi2
_chemical_formula_sum   'Ca1 Tl1 Ni2'
_cell_volume   76.74
_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  0.92  1.0
  Tl  Tl3  1  0.01  0.0  0.86  1.0
  Ni  Ni1  1  0.01  0.0  0.85  1.0
  Ni  Ni2  1  0.0  0.0  0.11  1.0

data_CaTlNi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.88
_cell_length_b   4.01
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   111.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaTlNi2
_chemical_formula_sum   'Ca1 Tl1 Ni2'
_cell_volume   76.74
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.08  0.0  0.08  1.0
  Tl  Tl1  1  0.14  0.0  0.14  1.0
  Ni  Ni2  1  0.15  0.0  0.15  1.0
  Ni  Ni3  1  0.89  0.0  0.89  1.0

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