data_Ca2AsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   140.43
_cell_angle_beta   140.43
_cell_angle_gamma   57.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AsP
_chemical_formula_sum   'Ca2 As1 P1'
_cell_volume   92.47
_cell_formula_units_Z   1
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  Ca1  1  0.0  0.0  0.38  1.0
  Ca  Ca2  1  0.0  0.07  0.69  1.0
  As  As0  1  0.07  0.0  0.69  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Ca2AsP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   6.13
_cell_angle_alpha   109.78
_cell_angle_beta   109.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AsP
_chemical_formula_sum   'Ca2 As1 P1'
_cell_volume   92.47
_cell_formula_units_Z   1
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  0.38  0.38  0.38  1.0
  Ca  Ca1  1  0.62  0.69  0.62  1.0
  As  As2  1  0.69  0.62  0.62  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ca Ca As P