data_CaGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   6.03
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   91.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Se
_chemical_formula_sum   'Ca1 Ga2 Se1'
_cell_volume   99.06
_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
  Ga  Ga1  1  0.01  0.01  0.06  1.0
  Ga  Ga2  1  0.78  0.01  0.15  1.0
  Se  Se3  1  0.9  0.0  0.1  1.0

data_CaGa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.21
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Se
_chemical_formula_sum   'Ca1 Ga2 Se1'
_cell_volume   99.06
_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
  Ga  Ga1  1  0.22  0.85  0.99  1.0
  Ga  Ga2  1  0.99  0.94  0.99  1.0
  Se  Se3  1  0.1  0.9  0.0  1.0

Ca Ga Ga Se