data_BaTl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   141.91
_cell_angle_beta   121.16
_cell_angle_gamma   72.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Cu
_chemical_formula_sum   'Ba1 Tl2 Cu1'
_cell_volume   120.29
_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
  Ba  Ba0  1  0.0  0.0  0.96  1.0
  Tl  Tl2  1  0.0  0.02  0.01  1.0
  Tl  Tl3  1  0.01  0.0  0.96  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_BaTl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   6.04
_cell_length_c   6.15
_cell_angle_alpha   119.42
_cell_angle_beta   109.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Cu
_chemical_formula_sum   'Ba1 Tl2 Cu1'
_cell_volume   120.29
_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
  Ba  Ba0  1  0.04  0.04  0.04  1.0
  Tl  Tl1  1  0.05  0.04  0.05  1.0
  Tl  Tl2  1  0.99  0.01  0.01  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Ba Tl Tl Cu
Ba Tl Tl Cu 0 2 o o o 1 3 o o o 