data_CaTa2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Ga
_chemical_formula_sum   'Ca1 Ta2 Ga1'
_cell_volume   80.46
_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  0.0  0.0  1.0
  Ta  Ta2  1  0.06  0.0  0.57  1.0
  Ta  Ta3  1  0.06  0.0  0.77  1.0
  Ga  Ga1  1  0.0  0.0  0.67  1.0

data_CaTa2Ga
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaTa2Ga
_chemical_formula_sum   'Ca1 Ta2 Ga1'
_cell_volume   80.48
_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
  Ta  Ta1  1  0.06  0.0  0.57  1.0
  Ta  Ta2  1  0.06  0.0  0.77  1.0
  Ga  Ga3  1  0.0  0.0  0.67  1.0

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