data_CaMg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   134.25
_cell_angle_beta   134.25
_cell_angle_gamma   66.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Te
_chemical_formula_sum   'Ca1 Mg2 Te1'
_cell_volume   107.79
_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  0.99  1.0
  Mg  Mg1  1  0.0  0.32  0.5  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.32  0.0  0.5  1.0

data_CaMg2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   5.98
_cell_angle_alpha   112.87
_cell_angle_beta   112.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Te
_chemical_formula_sum   'Ca1 Mg2 Te1'
_cell_volume   107.79
_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  0.01  0.0  0.01  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.83  0.32  0.83  1.0
  Te  Te3  1  0.5  0.0  0.83  1.0

Ca Mg Mg Te
Ca Mg Mg Te 0 2 o o + 0 1 o o + 0 3 o o + 1 2 o o o 1 3 o o o 2 3 o o o 