data_Zr2GaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   33.5
_cell_angle_beta   33.5
_cell_angle_gamma   33.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaSe
_chemical_formula_sum   'Zr2 Ga1 Se1'
_cell_volume   83.5
_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
  Zr  Zr2  1  0.0  0.0  0.26  1.0
  Zr  Zr3  1  0.0  0.0  0.84  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.55  1.0

data_Zr2GaSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.74
_cell_length_b   3.89
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   109.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2GaSe
_chemical_formula_sum   'Zr4 Ga2 Se2'
_cell_volume   166.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.16  1.0
  Zr  Zr1  2  0.0  0.0  0.74  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.45  1.0

Zr Zr Ga Se
Zr Zr Ga Se 0 2 o o o 0 3 o o o 1 2 o o + 1 3 o o o 