data_MgScVS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   120.23
_cell_angle_beta   119.63
_cell_angle_gamma   90.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScVS4
_chemical_formula_sum   'Mg2 Sc2 V2 S8'
_cell_volume   286.73
_cell_formula_units_Z   2
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  Mg0  1  0.0  0.86  0.54  1.0
  Mg  Mg1  1  0.69  0.86  0.69  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.72  0.0  1.0
  V  V4  1  0.16  0.86  0.61  1.0
  V  V5  1  0.84  0.86  0.61  1.0
  S  S6  1  0.69  0.21  0.65  1.0
  S  S7  1  0.76  0.86  0.16  1.0
  S  S8  1  0.93  0.14  0.38  1.0
  S  S9  1  0.0  0.21  0.58  1.0
  S  S10  1  0.76  0.58  0.84  1.0
  S  S11  1  0.69  0.51  0.65  1.0
  S  S12  1  0.0  0.51  0.58  1.0
  S  S13  1  0.93  0.86  0.07  1.0

data_MgScVS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.37
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   60.37
_cell_angle_beta   60.11
_cell_angle_gamma   60.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScVS4
_chemical_formula_sum   'Mg2 Sc2 V2 S8'
_cell_volume   286.73
_cell_formula_units_Z   2
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  Mg0  1  0.86  0.0  0.68  1.0
  Mg  Mg1  1  0.86  0.31  0.83  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.72  0.0  0.28  1.0
  V  V4  1  0.86  0.16  0.75  1.0
  V  V5  1  0.86  0.84  0.75  1.0
  S  S6  1  0.14  0.07  0.24  1.0
  S  S7  1  0.21  0.0  0.37  1.0
  S  S8  1  0.21  0.31  0.44  1.0
  S  S9  1  0.51  0.0  0.07  1.0
  S  S10  1  0.51  0.31  0.13  1.0
  S  S11  1  0.58  0.24  0.26  1.0
  S  S12  1  0.86  0.07  0.21  1.0
  S  S13  1  0.86  0.24  0.3  1.0

Mg Mg Sc Sc V V S S S S S S S S