data_[Ca2Sb4P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8818]
_cell_length_b [3.6193]
_cell_length_c [5.1884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaSb2P]
_chemical_formula_sum '[Ca2 Sb4 P2]'
_cell_volume [221.9206]
_cell_formula_units_Z [2]
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  2  0.4617  0.0000  0.3678  1
  Sb  Sb1  2  0.0296  0.0000  0.8869  1
  Sb  Sb2  2  0.2643  0.0000  0.7984  1
  P  P3  2  0.2444  0.5000  0.4469  1
]