data_BeTlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.65
_cell_angle_alpha   103.18
_cell_angle_beta   103.18
_cell_angle_gamma   45.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlCu2
_chemical_formula_sum   'Be1 Tl1 Cu2'
_cell_volume   62.24
_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
  Be  Be0  1  0.7  0.0  0.57  1.0
  Tl  Tl3  1  0.51  0.0  0.26  1.0
  Cu  Cu1  1  0.04  0.0  0.11  1.0
  Cu  Cu2  1  0.27  0.0  0.81  1.0

data_BeTlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.42
_cell_length_c   4.65
_cell_angle_alpha   103.18
_cell_angle_beta   90.0
_cell_angle_gamma   112.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlCu2
_chemical_formula_sum   'Be1 Tl1 Cu2'
_cell_volume   62.24
_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
  Be  Be0  1  0.0  0.3  0.43  1.0
  Tl  Tl1  1  0.0  0.49  0.74  1.0
  Cu  Cu2  1  0.0  0.73  0.19  1.0
  Cu  Cu3  1  0.0  0.96  0.89  1.0

Be Tl Cu Cu
Be Tl Cu Cu 0 1 o o o 1 2 o o o 1 3 o o - 2 3 o o - 