data_CaTa2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   131.07
_cell_angle_beta   131.07
_cell_angle_gamma   71.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Ga
_chemical_formula_sum   'Ca1 Ta2 Ga1'
_cell_volume   78.34
_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  0.0  0.0  0.22  1.0
  Ta  Ta3  1  0.0  0.15  0.11  1.0
  Ga  Ga1  1  0.15  0.0  0.11  1.0

data_CaTa2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.2
_cell_angle_alpha   114.46
_cell_angle_beta   114.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Ga
_chemical_formula_sum   'Ca1 Ta2 Ga1'
_cell_volume   78.34
_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  Ta1  1  0.05  0.15  0.05  1.0
  Ta  Ta2  1  0.78  0.0  0.78  1.0
  Ga  Ga3  1  0.89  0.0  0.05  1.0

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