data_[Ca2Si2P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8350]
_cell_length_b [3.7495]
_cell_length_c [4.5303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaSiP2]
_chemical_formula_sum '[Ca2 Si2 P4]'
_cell_volume [162.8515]
_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  0.2718  0.5000  0.2768  1
  Si  Si1  2  0.0295  0.5000  0.5864  1
  P  P2  2  0.2064  0.0000  0.7574  1
  P  P3  2  0.4923  0.5000  0.8794  1
]