data_Ca2TlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.1
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   111.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlB
_chemical_formula_sum   'Ca2 Tl1 B1'
_cell_volume   100.03
_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
  Ca  Ca1  1  0.36  0.05  0.51  1.0
  Ca  Ca2  1  0.33  0.0  0.7  1.0
  Tl  Tl3  1  0.59  0.05  0.65  1.0
  B  B0  1  0.4  0.0  0.3  1.0

data_Ca2TlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.48
_cell_length_c   5.86
_cell_angle_alpha   111.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlB
_chemical_formula_sum   'Ca2 Tl1 B1'
_cell_volume   100.03
_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
  Ca  Ca0  1  0.0  0.67  0.3  1.0
  Ca  Ca1  1  0.95  0.64  0.49  1.0
  Tl  Tl2  1  0.95  0.41  0.35  1.0
  B  B3  1  0.0  0.6  0.7  1.0

Ca Ca Tl B