data_LaMg2V3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   7.61
_cell_angle_alpha   57.91
_cell_angle_beta   57.91
_cell_angle_gamma   57.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2V3S8
_chemical_formula_sum   'La1 Mg2 V3 S8'
_cell_volume   296.91
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.07  1.0
  Mg  Mg2  1  0.0  0.0  0.87  1.0
  V  V3  1  0.0  0.87  0.16  1.0
  V  V4  1  0.84  0.06  0.16  1.0
  V  V5  1  0.16  0.06  0.16  1.0
  S  S6  1  0.0  0.0  0.52  1.0
  S  S7  1  0.0  0.19  0.73  1.0
  S  S8  1  0.89  0.91  0.73  1.0
  S  S9  1  0.11  0.91  0.73  1.0
  S  S10  1  0.11  0.09  0.2  1.0
  S  S11  1  0.89  0.09  0.2  1.0
  S  S12  1  0.0  0.0  0.41  1.0
  S  S13  1  0.0  0.81  0.2  1.0

data_LaMg2V3S8
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   7.61
_cell_angle_alpha   61.04
_cell_angle_beta   61.04
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2V3S8
_chemical_formula_sum   'La1 Mg2 V3 S8'
_cell_volume   296.91
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.13  0.87  1.0
  Mg  Mg2  1  0.0  0.93  0.07  1.0
  V  V3  1  0.13  0.84  0.03  1.0
  V  V4  1  0.94  0.84  0.06  1.0
  V  V5  1  0.94  0.84  0.38  1.0
  S  S6  1  0.0  0.48  0.52  1.0
  S  S7  1  0.0  0.59  0.41  1.0
  S  S8  1  0.09  0.27  0.74  1.0
  S  S9  1  0.09  0.27  0.53  1.0
  S  S10  1  0.19  0.8  0.02  1.0
  S  S11  1  0.81  0.27  0.92  1.0
  S  S12  1  0.91  0.8  0.19  1.0
  S  S13  1  0.91  0.8  0.4  1.0

La Mg Mg V V V S S S S S S S S