data_CaGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   7.22
_cell_angle_alpha   106.04
_cell_angle_beta   106.04
_cell_angle_gamma   59.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaSe2
_chemical_formula_sum   'Ca1 Ga1 Se2'
_cell_volume   97.22
_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  0.39  0.0  0.42  1.0
  Se  Se2  1  0.04  0.0  0.04  1.0
  Se  Se3  1  0.75  0.0  0.8  1.0

data_CaGaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.07
_cell_length_c   7.22
_cell_angle_alpha   106.04
_cell_angle_beta   90.0
_cell_angle_gamma   119.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaSe2
_chemical_formula_sum   'Ca1 Ga1 Se2'
_cell_volume   97.22
_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  0.0  0.61  0.58  1.0
  Se  Se2  1  0.0  0.25  0.2  1.0
  Se  Se3  1  0.0  0.96  0.96  1.0

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