data_[Ca6P2]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2507]
_cell_length_b [3.8761]
_cell_length_c [9.9080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca3P]
_chemical_formula_sum '[Ca6 P2]'
_cell_volume [265.8116]
_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  0.0342  0.2500  0.8106  1.0
  Ca  Ca1  2  0.2909  0.7500  0.5289  1.0
  Ca  Ca2  2  0.4200  0.7500  0.1505  1.0
  P  P3  2  0.2834  0.2500  0.3124  1.0
]