data_[Cu2Si4P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7091]
_cell_length_b [11.0962]
_cell_length_c [5.2974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CuSi2P3]
_chemical_formula_sum '[Cu2 Si4 P6]'
_cell_volume [218.0197]
_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
[
  Si  Si0  4  0.0000  0.1639  0.2455  1.0
  Cu  Cu1  2  0.0000  0.5000  0.2558  1.0
  P  P2  4  0.0000  0.3335  0.0033  1.0
  P  P3  2  0.0000  0.0000  0.0033  1.0
]