data_Ca2TlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89
_cell_length_b   8.89
_cell_length_c   8.89
_cell_angle_alpha   26.22
_cell_angle_beta   26.22
_cell_angle_gamma   26.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlSe
_chemical_formula_sum   'Ca2 Tl1 Se1'
_cell_volume   120.99
_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  0.0  0.81  1.0
  Ca  Ca1  1  0.0  0.0  0.94  1.0
  Tl  Tl3  1  0.0  0.0  0.87  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Ca2TlSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.99
_cell_length_b   4.03
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TlSe
_chemical_formula_sum   'Ca4 Tl2 Se2'
_cell_volume   241.97
_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
  Ca  Ca0  2  0.0  0.0  0.06  1.0
  Ca  Ca1  2  0.0  0.0  0.19  1.0
  Tl  Tl2  2  0.0  0.0  0.13  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Ca Ca Tl Se
Ca Ca Tl Se 0 2 o o o 1 2 o o o 1 3 o o + 