# generated using pymatgen
data_CaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65361331
_cell_length_b   7.65361271
_cell_length_c   5.72148439
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP
_chemical_formula_sum   'Ca6 P6'
_cell_volume   290.25005887
_cell_formula_units_Z   6
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  1  -0.00000000  0.64259831  0.50000000  1.0
  Ca  Ca1  1  0.35740169  0.35740169  0.50000000  1.0
  Ca  Ca2  1  0.64259831  -0.00000000  0.50000000  1.0
  Ca  Ca3  1  -0.00000000  0.30822097  0.00000000  1.0
  Ca  Ca4  1  0.69177903  0.69177903  0.00000000  1.0
  Ca  Ca5  1  0.30822097  -0.00000000  0.00000000  1.0
  P  P6  1  0.66666700  0.33333300  0.20044715  1.0
  P  P7  1  0.66666700  0.33333300  0.79955285  1.0
  P  P8  1  0.33333300  0.66666700  0.79955285  1.0
  P  P9  1  0.33333300  0.66666700  0.20044715  1.0
  P  P10  1  0.00000000  0.00000000  0.69531207  1.0
  P  P11  1  0.00000000  0.00000000  0.30468793  1.0