data_Ca2TlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   7.97
_cell_angle_alpha   103.88
_cell_angle_beta   103.88
_cell_angle_gamma   57.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlAs
_chemical_formula_sum   'Ca2 Tl1 As1'
_cell_volume   126.79
_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  0.24  0.0  0.45  1.0
  Ca  Ca2  1  0.36  0.0  0.22  1.0
  Tl  Tl3  1  0.8  0.0  0.83  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ca2TlAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.43
_cell_length_c   7.97
_cell_angle_alpha   103.88
_cell_angle_beta   90.0
_cell_angle_gamma   118.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlAs
_chemical_formula_sum   'Ca2 Tl1 As1'
_cell_volume   126.79
_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  0.64  0.78  1.0
  Ca  Ca1  1  0.0  0.76  0.55  1.0
  Tl  Tl2  1  0.0  0.2  0.17  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ca Ca Tl As