data_[Ca4Zr4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.7897]
_cell_length_b [3.6753]
_cell_length_c [6.7175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaZrP]
_chemical_formula_sum '[Ca4 Zr4 P4]'
_cell_volume [287.7373]
_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  2  0.1998  0.0000  0.1567  1
  Ca  Ca1  2  0.4272  0.5000  0.9092  1
  Zr  Zr2  2  0.2011  0.0000  0.6336  1
  Zr  Zr3  2  0.4772  0.0000  0.4632  1
  P  P4  2  0.1039  0.5000  0.8356  1
  P  P5  2  0.3279  0.5000  0.4846  1
]