data_Ca2GaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   3.9
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   111.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaP
_chemical_formula_sum   'Ca2 Ga1 P1'
_cell_volume   93.21
_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  0.81  0.95  0.52  1.0
  Ca  Ca1  1  0.74  0.0  0.49  1.0
  Ga  Ga2  1  0.84  0.95  0.89  1.0
  P  P3  1  0.05  0.0  0.21  1.0

data_Ca2GaP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.42
_cell_length_c   5.81
_cell_angle_alpha   111.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaP
_chemical_formula_sum   'Ca2 Ga1 P1'
_cell_volume   93.21
_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  0.0  0.26  0.51  1.0
  Ca  Ca1  1  0.05  0.19  0.48  1.0
  Ga  Ga2  1  0.05  0.16  0.11  1.0
  P  P3  1  0.0  0.95  0.79  1.0

Ca Ca Ga P
Ca Ca Ga P 0 1 o + o 0 2 o o o 1 2 o - o 2 3 + + + 