data_CaMgTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   138.69
_cell_angle_beta   138.69
_cell_angle_gamma   59.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgTa2
_chemical_formula_sum   'Ca1 Mg1 Ta2'
_cell_volume   85.86
_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  0.06  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.06  0.0  0.53  1.0
  Ta  Ta3  1  0.0  0.06  0.53  1.0

data_CaMgTa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   119.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMgTa2
_chemical_formula_sum   'Ca2 Mg2 Ta4'
_cell_volume   171.73
_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
  Ca  Ca0  2  0.0  0.0  0.94  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Ta  Ta2  4  0.03  0.03  0.53  1.0

Ca Mg Ta Ta