data_Ca3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   5.99
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ga
_chemical_formula_sum   'Ca3 Ga1'
_cell_volume   152.31
_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  0.45  1.0  0.73  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.0  1.0  0.19  1.0
  Ga  Ga3  1  0.22  0.0  0.46  1.0

data_Ca3Ga
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.67
_cell_length_b   5.99
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca3Ga
_chemical_formula_sum   'Ca3 Ga1'
_cell_volume   152.31
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.19  1.0
  Ca  Ca2  1  0.45  0.0  0.73  1.0
  Ga  Ga3  1  0.22  0.0  0.46  1.0

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