data_BeTlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.64
_cell_length_c   3.27
_cell_angle_alpha   80.12
_cell_angle_beta   71.95
_cell_angle_gamma   27.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlAs
_chemical_formula_sum   'Be1 Tl1 As1'
_cell_volume   64.83
_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  Be1  1  0.93  0.64  0.05  1.0
  Tl  Tl2  1  0.93  0.64  0.99  1.0
  As  As0  1  0.93  0.64  0.67  1.0

data_BeTlAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.86
_cell_length_b   12.71
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   126.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeTlAs
_chemical_formula_sum   'Be2 Tl2 As2'
_cell_volume   129.67
_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
  Be  Be0  2  0.05  0.0  0.99  1.0
  Tl  Tl1  2  0.49  0.5  0.92  1.0
  As  As2  2  0.17  0.5  0.6  1.0

Be Tl As
Be Tl As 0 1 o o - 0 2 o o - 1 2 o o o 