data_Ca2TlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   5.05
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   99.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlCu
_chemical_formula_sum   'Ca2 Tl1 Cu1'
_cell_volume   109.35
_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  0.77  0.0  0.11  1.0
  Ca  Ca1  1  0.7  0.52  0.94  1.0
  Tl  Tl3  1  0.8  0.52  0.5  1.0
  Cu  Cu2  1  0.83  0.0  0.69  1.0

data_Ca2TlCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.05
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   99.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlCu
_chemical_formula_sum   'Ca2 Tl1 Cu1'
_cell_volume   109.35
_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  0.7  0.52  0.94  1.0
  Ca  Ca1  1  0.77  0.0  0.11  1.0
  Tl  Tl2  1  0.8  0.52  0.5  1.0
  Cu  Cu3  1  0.83  0.0  0.69  1.0

Ca Ca Tl Cu