data_Be2TlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   2.76
_cell_angle_alpha   105.52
_cell_angle_beta   105.52
_cell_angle_gamma   113.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2TlCr
_chemical_formula_sum   'Be2 Tl1 Cr1'
_cell_volume   55.23
_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  0.69  0.9  0.2  1.0
  Be  Be1  1  0.69  0.1  0.2  1.0
  Tl  Tl3  1  0.73  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

data_Be2TlCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.76
_cell_length_c   5.01
_cell_angle_alpha   118.05
_cell_angle_beta   105.52
_cell_angle_gamma   90.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2TlCr
_chemical_formula_sum   'Be2 Tl1 Cr1'
_cell_volume   55.23
_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  0.1  0.9  0.59  1.0
  Be  Be1  1  0.3  0.1  0.79  1.0
  Tl  Tl2  1  0.0  0.0  0.73  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Be Be Tl Cr
Be Be Tl Cr 0 2 o + o 0 1 o + o 1 2 o o o 2 3 + o o 