data_[Sr1Ca1Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.9645]
_cell_length_b [5.3219]
_cell_length_c [9.0448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SrCaTl4]
_chemical_formula_sum '[Sr1 Ca1 Tl4]'
_cell_volume [190.8330]
_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
[
  Sr  Sr0  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  1  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  2  0.3810  0.5000  0.6619  1.0
  Tl  Tl3  2  0.4070  0.0000  0.1733  1.0
]