data_[Ca1Si2P1]
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 [Pm]
_cell_length_a [4.2468]
_cell_length_b [3.8560]
_cell_length_c [5.1522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaSi2P]
_chemical_formula_sum '[Ca1 Si2 P1]'
_cell_volume [84.0182]
_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
[
  Ca  Ca0  1  0.4897  0.0000  0.5356  1
  Si  Si1  1  0.0754  0.0000  0.0154  1
  Si  Si2  1  0.9237  0.5000  0.2537  1
  P  P3  1  0.0111  0.5000  0.6953  1
]