data_[Ca1Tl2Rh1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4439]
_cell_length_b [3.5775]
_cell_length_c [7.8570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaTl2Rh]
_chemical_formula_sum '[Ca1 Tl2 Rh1]'
_cell_volume [96.8027]
_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  0.0000  0.0000  0.5457  1
  Tl  Tl1  1  0.0000  0.0000  0.9518  1
  Tl  Tl2  1  0.5000  0.5000  0.2371  1
  Rh  Rh3  1  0.5000  0.5000  0.7654  1
]