data_Zr2GaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   136.34
_cell_angle_beta   136.34
_cell_angle_gamma   63.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaRe
_chemical_formula_sum   'Zr2 Ga1 Re1'
_cell_volume   74.59
_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  0.6  1.0
  Zr  Zr3  1  0.0  0.01  0.3  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.01  0.0  0.3  1.0

data_Zr2GaRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   121.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2GaRe
_chemical_formula_sum   'Zr4 Ga2 Re2'
_cell_volume   149.18
_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  0.2  0.5  0.71  1.0
  Zr  Zr1  2  0.4  0.0  0.4  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0
  Re  Re3  2  0.2  0.5  0.71  1.0

Zr Zr Ga Re
Zr Zr Ga Re 0 1 o o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 