data_[Ca2P2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.0514]
_cell_length_b [4.4427]
_cell_length_c [5.9997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaPH]
_chemical_formula_sum '[Ca2 P2 H2]'
_cell_volume [107.0843]
_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  0.2518  0.2500  0.2516  1.0
  P  P1  2  0.2374  0.2500  0.7426  1.0
  H  H2  2  0.4517  0.7500  0.1075  1.0
]