data_[Ca2Y2P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6323]
_cell_length_b [3.9119]
_cell_length_c [4.2145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaYP2]
_chemical_formula_sum '[Ca2 Y2 P4]'
_cell_volume [174.0360]
_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  0.2427  0.0000  0.8856  1
  Y  Y1  2  0.0035  0.5000  0.3647  1
  P  P2  2  0.2780  0.5000  0.4089  1
  P  P3  2  0.4757  0.5000  0.8409  1
]