data_[Cu12Sn3P30]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.3202]
_cell_length_b [7.3202]
_cell_length_c [17.9046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cu4SnP10]
_chemical_formula_sum '[Cu12 Sn3 P30]'
_cell_volume [830.8949]
_cell_formula_units_Z [3]
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
[
  Cu  Cu0  9  0.1690  0.3381  0.4599  1.0
  Cu  Cu1  3  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  3  0.0000  0.0000  0.5717  1.0
  P  P3  9  0.0100  0.5050  0.0003  1.0
  P  P4  9  0.1690  0.3380  0.9572  1.0
  P  P5  9  0.1705  0.3411  0.8347  1.0
  P  P6  3  0.0000  0.0000  0.1271  1.0
]