data_[Ca3Ni9Sn1P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8200]
_cell_length_b [5.8200]
_cell_length_c [8.7323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Ni9SnP2]
_chemical_formula_sum '[Ca3 Ni9 Sn1 P2]'
_cell_volume [256.1525]
_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  2  0.3333  0.6667  0.6662  1
  Ca  Ca1  1  0.0000  0.0000  0.0000  1
  Ni  Ni2  6  0.1445  0.8555  0.2655  1
  Ni  Ni3  3  0.0000  0.5000  0.0000  1
  Sn  Sn4  1  0.0000  0.0000  0.5000  1
  P  P5  2  0.3333  0.6667  0.1617  1
]