data_[Ca4Cu12P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7017]
_cell_length_b [3.9084]
_cell_length_c [7.0476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCu3P2]
_chemical_formula_sum '[Ca4 Cu12 P8]'
_cell_volume [367.3755]
_cell_formula_units_Z [4]
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  4  0.1510  0.0000  0.0670  1
  Cu  Cu1  4  0.0461  0.0000  0.3753  1
  Cu  Cu2  4  0.0972  0.5000  0.6794  1
  Cu  Cu3  4  0.1858  0.5000  0.4372  1
  P  P4  4  0.0182  0.5000  0.1752  1
  P  P5  4  0.1924  0.0000  0.6922  1
]