data_[Ca12Tl4P4]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7761]
_cell_length_b [5.7076]
_cell_length_c [9.1346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3TlP]
_chemical_formula_sum '[Ca12 Tl4 P4]'
_cell_volume [621.4477]
_cell_formula_units_Z [4]
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  4  0.0991  0.0000  0.2188  1.0
  Ca  Ca1  4  0.1320  0.5000  0.9003  1.0
  Ca  Ca2  4  0.1659  0.0000  0.6462  1.0
  Tl  Tl3  4  0.1070  0.5000  0.4439  1.0
  P  P4  4  0.1337  0.0000  0.9323  1.0
]