data_MgCuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   150.96
_cell_angle_beta   150.96
_cell_angle_gamma   41.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuSb
_chemical_formula_sum   'Mg1 Cu1 Sb1'
_cell_volume   60.43
_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
  Mg  Mg1  1  0.0  0.0  0.26  1.0
  Cu  Cu0  1  0.0  0.0  0.81  1.0
  Sb  Sb2  1  0.0  0.0  0.71  1.0

data_MgCuSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   110.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgCuSb
_chemical_formula_sum   'Mg2 Cu2 Sb2'
_cell_volume   120.85
_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
  Mg  Mg0  2  0.0  0.0  0.74  1.0
  Cu  Cu1  2  0.0  0.0  0.19  1.0
  Sb  Sb2  2  0.0  0.0  0.29  1.0

Mg Cu Sb
Mg Cu Sb 0 0 + o + 0 0 o + + 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 o o - 0 1 o o o 1 2 o o o 