data_[Ca6Ga4P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.4857]
_cell_length_b [15.3057]
_cell_length_c [4.0319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ca3(GaP2)2]
_chemical_formula_sum '[Ca6 Ga4 P8]'
_cell_volume [400.2392]
_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  4  0.2078  0.8023  0.0000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Ga  Ga2  4  0.1314  0.0849  0.5000  1
  P  P3  4  0.2355  0.9332  0.5000  1
  P  P4  4  0.2475  0.6642  0.5000  1
]