data_Zr2TlCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   134.21
_cell_angle_beta   134.21
_cell_angle_gamma   66.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlCo2
_chemical_formula_sum   'Zr2 Tl1 Co2'
_cell_volume   95.15
_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
  Zr  Zr3  1  0.0  0.23  0.39  1.0
  Zr  Zr4  1  0.23  0.0  0.39  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.0  0.89  1.0
  Co  Co1  1  0.0  0.0  0.68  1.0

data_Zr2TlCo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   123.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TlCo2
_chemical_formula_sum   'Zr4 Tl2 Co4'
_cell_volume   190.31
_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
  Zr  Zr0  4  0.39  0.39  0.16  1.0
  Tl  Tl1  2  0.0  0.0  0.0  1.0
  Co  Co2  2  0.0  0.0  0.68  1.0
  Co  Co3  2  0.0  0.0  0.89  1.0

Zr Zr Tl Co Co
Zr Zr Tl Co Co 0 2 o o o 0 1 o o o 1 2 o o o 2 3 o o - 3 4 o o o 