data_[Ca4La2P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.0156]
_cell_length_b [8.0156]
_cell_length_c [3.9704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ca2LaP2]
_chemical_formula_sum '[Ca4 La2 P4]'
_cell_volume [255.0964]
_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  4  0.1403  0.6403  0.5000  1
  La  La1  2  0.0000  0.0000  0.0000  1
  P  P2  4  0.1656  0.3344  0.0000  1
]