data_[Ca6Sb2P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.6019]
_cell_length_b [5.3679]
_cell_length_c [8.4144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ca3SbP]
_chemical_formula_sum '[Ca6 Sb2 P2]'
_cell_volume [298.1909]
_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  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  2  0.2500  0.0000  0.3769  1.0
  Ca  Ca2  2  0.2500  0.5000  0.7645  1.0
  Sb  Sb3  2  0.2500  0.5000  0.1614  1.0
  P  P4  2  0.2500  0.0000  0.7062  1.0
]